Query Query
Results
Date
2 substances in Reaxys
2018-04-22 11h:20m:34s (UTC)
OH HO
1. Query
O O
Search as: As drawn
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Reaxys ID 1956546 View in Reaxys
1/2 CAS Registry Number: 3934-87-0 Chemical Name: 5-hydroxyvanillin; 4,5-dihydroxy-3-methoxybenzaldehyde; 3,4-dihydroxy-5-methoxybenzaldehyde; 3-methoxy-4,5dihydroxybenzaldehyde; 3,4-dihydroxy-5-methoxybenzadehyde; 3,4hydroxy-5-methoxybenzaldehyde; 3,4-dihydroxy-5-methoxy-benzaldehyde Linear Structure Formula: C8H8O4 Molecular Formula: C8H8O4 Molecular Weight: 168.149 Type of Substance: isocyclic InChI Key: RRKMWVISRMWBAL-UHFFFAOYSA-N Note:
OH HO O O
Substance Label (17) Label References 12a
Varró, Gábor; Mattyasovszky, Lenke; Grün, Alajos; Simon, András; Hegedüs, László; Kádas, István; Synthesis (Germany); vol. 50; nb. 3; (2018); p. 625 - 643; Art.No: SS-2017-T0559-OP, View in Reaxys
4
Vanucci-Bacque, Corinne; Chaabouni, Slim; Fabing, Isabelle; Bedos-Belval, Florence; Baltas, Michel; Tetrahedron Letters; vol. 55; nb. 2; (2014); p. 528 - 530, View in Reaxys; Rahmanpour, Rahman; King, Lloyd D.W.; Bugg, Timothy D.H.; Biochemical and Biophysical Research Communications; vol. 482; nb. 1; (2017); p. 57 - 61, View in Reaxys; Vergara, Sebastian; Carda, Miguel; Agut, Raül; Yepes, Lina M.; Vélez, Iván D.; Robledo, Sara M.; Galeano, Wilson Cardona; Medicinal Chemistry Research; vol. 26; nb. 12; (2017); p. 3262 - 3273, View in Reaxys
2
Zhang, Jieyu; Cheah, Yong Shung; Santhanakrishnan, Sridhar; Neoh, Koon Gee; Chai, Christina L.L.; Polymer (United Kingdom); vol. 116; (2017); p. 5 - 15, View in Reaxys
10
Varró, Gábor; Hegedus, László; Simon, András; Balogh, Attila; Grün, Alajos; Leveles, Ibolya; Vértessy, Beáta G.; Kádas, István; Journal of Natural Products; vol. 80; nb. 6; (2017); p. 1909 - 1917, View in Reaxys
pre-53
Abraham, Rebecca J.; Stevens, Andrew J.; Young, Kelly A.; Russell, Cecilia; Qvist, Anastasia; Khazandi, Manouchehr; Wong, Hui San; Abraham, Sam; Ogunniyi, Abiodun D.; Page, Stephen W.; O'Handley, Ryan; McCluskey, Adam; Trott, Darren J.; Journal of Medicinal Chemistry; vol. 59; nb. 5; (2016); p. 2126 - 2138, View in Reaxys
VAN005
Patent; UNIVERSITI SAINS MALAYSIA; MALAYSIAN INSTITUTE OF PHARMACEUTICALS AND NUTRACEUTICALS; WAHAB, Habibah A.; HARIONO, Maywan; KAMARULZAMAN, Ezatul Ezleen; (68 pag.); WO2016/24857; (2016); (A2) English, View in Reaxys
9
Varró, Gábor; Hegedűs, László; Simon, András; Kádas, István; Tetrahedron Letters; vol. 57; nb. 14; (2016); p. 1544 - 1546, View in Reaxys
8
Jiang, Yu Lin; Chung, Suhman; Krosky, Daniel J.; Stivers, James T.; Bioorganic and Medicinal Chemistry; vol. 14; nb. 16; (2006); p. 5666 - 5672, View in Reaxys; Gao, Wenqing; Li, Qingyong; Chen, Jian; Wang, Zhichao; Hua, Changlong; Molecules; vol. 18; nb. 12; (2013); p. 15613 - 15623, View in Reaxys
6
Zouhiri, Fatima; Mouscadet, Jean-Francois; Mekouar, Khalid; Desmaele, Didier; Savoure, Delphine; Leh, Herve; Subra, Frederic; Le Bret, Marc; Auclair, Christian; D'Angelo, Jean; Journal of Medicinal Chemistry; vol. 43; nb. 8; (2000); p. 1533 - 1540, View in Reaxys; Cervi, Aymeric; Aillard, Paul; Hazeri, Nourallah; Petit, Laurent; Chai, Christina L. L.; Willis, Anthony C.; Banwell, Martin G.; Journal of Organic Chemistry; vol. 78; nb. 19; (2013); p. 9876 - 9882, View in Reaxys
29bj
Patent; BIOCRYST PHARMACEUTICALS, INC.; BABU, Yarlagadda, S.; KOTIAN, Pravin, L.; CHINTAREDDY, Venkat, R.; WO2013/33093; (2013); (A1) English, View in Reaxys
7
Tsyganov, Dmitry V.; Konyushkin, Leonid D.; Karmanova, Irina B.; Firgang, Sergei I.; Strelenko, Yuri A.; Semenova, Marina N.; Kiselyov, Alex S.; Semenov, Victor V.; Journal of Natural Products; vol. 76; nb. 8; (2013); p. 1485 1491, View in Reaxys
Chart S1/48
Wang, Shenliang; Chang, Young-Tae; Journal of the American Chemical Society; vol. 128; nb. 32; (2006); p. 10380 10381, View in Reaxys
58
Li, Qian; Lee, Jun-Seok; Ha, Chanki; Chan, Beum Park; Yang, Guang; Wen, Biao Gan; Chang, Young-Tae; Angewandte Chemie - International Edition; vol. 43; nb. 46; (2004); p. 6331 - 6335, View in Reaxys
11
Kota, Parvathi; Guo, Dianjing; Zubieta, Chloe; Noel, Joe; Dixon, Richard A.; Phytochemistry; vol. 65; nb. 7; (2004); p. 837 - 846, View in Reaxys
14n
Sakakibara, Norikazu; Suzuki, Shiro; Umezawa, Toshiaki; Shimada, Mikio; Organic and biomolecular chemistry; vol. 1; nb. 14; (2003); p. 2474 - 2485, View in Reaxys
12
Guz, Nathan R.; Stermitz, Frank R.; Journal of Natural Products; vol. 63; nb. 8; (2000); p. 1140 - 1145, View in Reaxys
Copyright © 2018 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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X
Hyotylainen; Chemosphere; vol. 28; nb. 9; (1994); p. 1641 - 1656, View in Reaxys
Patent-Specific Data (2) Location in Patent References Patent; UNIVERSITI SAINS MALAYSIA; MALAYSIAN INSTITUTE OF PHARMACEUTICALS AND NUTRACEUTICALS; WAHAB, Habibah A.; HARIONO, Maywan; KAMARULZAMAN, Ezatul Ezleen; (68 pag.); WO2016/24857; (2016); (A2) English, View in Reaxys Claim
Patent; International Telephone and Telegraph Corporation; US4465864; (1984); (A) English, View in Reaxys; Patent; Rhone-Poulenc Chimie; US5003091; (1991); (A) English, View in Reaxys; Patent; Domtar Limited; US4065504; (1977); (A) English, View in Reaxys; Patent; L'Oreal S.A.; US6451067; (2002); (B1) English, View in Reaxys; Patent; L'Oreal, S.A.; US6635090; (2003); (B1) English, View in Reaxys; Patent; RHONE-POULENC CHIMIE; EP277894; (1992); (B1) French, View in Reaxys; Patent; Rhone-Poulenc Industries; US4435601; (1984); (A) English, View in Reaxys; Patent; Rhone-Poulenc Chimie; US4933498; (1990); (A) English, View in Reaxys; Patent; L'Oreal S.A.; US6458168; (2002); (B1) English, View in Reaxys
Druglikeness (1) 1 of 1
LogP
0.982
H Bond Donors
2
H Bond Acceptors
1
Rotatable Bonds
2
TPSA
66.76
Lipinski Number
4
Veber Number
2
Derivative (3) Comment (Derivative)
References
By formation of compound with CH3COX. Additional data: mass spectrum
Hyotylainen; Chemosphere; vol. 28; nb. 9; (1994); p. 1641 - 1656, View in Reaxys
Na-Salz: UV-Max.: 364 nm, 252 nm, 219 nm (A. + NaOH)
Santavy et al.; Acta Universitatis Palackianae Olomucensis, Facultatis Medicae, Supplementum; vol. 13; (1973); p. 23; Chem.Abstr.; vol. 81; nb. 25219, View in Reaxys
the 2.4-dinitro-phe- Bradley; Robinson; Schwarzenbach; Journal of the Chemical Society; (1930); p. 796,811, View in Reaxys nylhydrazone is decomposing by/at 230 degree Melting Point (19) 1 of 19
Melting Point [°C]
131 - 133
Zhang, Jieyu; Cheah, Yong Shung; Santhanakrishnan, Sridhar; Neoh, Koon Gee; Chai, Christina L.L.; Polymer (United Kingdom); vol. 116; (2017); p. 5 - 15, View in Reaxys 2 of 19
Melting Point [°C]
124 - 126
Solvent (Melting Point)
toluene
Varró, Gábor; Hegedus, László; Simon, András; Balogh, Attila; Grün, Alajos; Leveles, Ibolya; Vértessy, Beáta G.; Kádas, István; Journal of Natural Products; vol. 80; nb. 6; (2017); p. 1909 - 1917, View in Reaxys 3 of 19
Melting Point [°C]
129 - 131
Solvent (Melting Point)
toluene
Tsyganov, Dmitry V.; Konyushkin, Leonid D.; Karmanova, Irina B.; Firgang, Sergei I.; Strelenko, Yuri A.; Semenova, Marina N.; Kiselyov, Alex S.; Semenov, Victor V.; Journal of Natural Products; vol. 76; nb. 8; (2013); p. 1485 - 1491, View in Reaxys 4 of 19
Melting Point [°C]
132
Cervi, Aymeric; Aillard, Paul; Hazeri, Nourallah; Petit, Laurent; Chai, Christina L. L.; Willis, Anthony C.; Banwell, Martin G.; Journal of Organic Chemistry; vol. 78; nb. 19; (2013); p. 9876 - 9882, View in Reaxys
Copyright © 2018 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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5 of 19
Melting Point [°C]
132 - 134
Huang, Guan-Jhong; Bhaskar Reddy, M. Vijaya; Kuo, Ping-Chung; Huang, Chieh-Hung; Shih, Hung-Cheng; Lee, E.Jian; Yang, Mei-Lin; Leu, Yann-Lii; Wu, Tian-Shung; European Journal of Medicinal Chemistry; vol. 48; (2012); p. 371 378, View in Reaxys 6 of 19
Melting Point [°C]
131 - 133
Solvent (Melting Point)
toluene
Pettit, George R.; Thornhill, Andrew; Melody, Noeleen; Knight, John C.; Journal of Natural Products; vol. 72; nb. 3; (2009); p. 380 - 388, View in Reaxys 7 of 19
Melting Point [°C]
122
Solvent (Melting Point)
benzene
Lam; Iiyama; Stone; Phytochemistry; vol. 41; nb. 6; (1996); p. 1507 - 1510, View in Reaxys 8 of 19
Melting Point [°C]
131 - 132
Asakawa et al.; Phytochemistry (Elsevier); vol. 15; (1976); p. 1057, View in Reaxys 9 of 19
Melting Point [°C]
130
Santavy et al.; Acta Universitatis Palackianae Olomucensis, Facultatis Medicae, Supplementum; vol. 13; (1973); p. 23; Chem.Abstr.; vol. 81; nb. 25219, View in Reaxys 10 of 19
Melting Point [°C]
133 - 134
Solvent (Melting Point)
benzene
Banerjee et al.; Canadian Journal of Chemistry; vol. 40; (1962); p. 2175, View in Reaxys 11 of 19
Melting Point [°C]
131 - 133.5
Lange; Journal of Organic Chemistry; vol. 27; (1962); p. 2037, View in Reaxys 12 of 19
Melting Point [°C]
130 - 131
Solvent (Melting Point)
benzene
Mauthner; Journal fuer Praktische Chemie (Leipzig); vol. <2>133; (1932); p. 120,123,124, View in Reaxys 13 of 19
Melting Point [°C]
130 - 131
Solvent (Melting Point)
toluene
Mauthner; Journal fuer Praktische Chemie (Leipzig); vol. <2>133; (1932); p. 120,123,124, View in Reaxys 14 of 19
Melting Point [°C]
132 - 134
Solvent (Melting Point)
benzene
Bradley; Robinson; Schwarzenbach; Journal of the Chemical Society; (1930); p. 796,811, View in Reaxys 15 of 19
Melting Point [°C]
132 - 134
Solvent (Melting Point)
diethyl ether; light petroleum
Bradley; Robinson; Schwarzenbach; Journal of the Chemical Society; (1930); p. 796,811, View in Reaxys 16 of 19
Melting Point [°C]
131 - 132
Solvent (Melting Point)
benzene
Shriner; McCutchan; Journal of the American Chemical Society; vol. 51; (1929); p. 2194, View in Reaxys 17 of 19
Melting Point [°C]
131 - 132
Solvent (Melting Point)
diethyl ether; light petroleum
Shriner; McCutchan; Journal of the American Chemical Society; vol. 51; (1929); p. 2194, View in Reaxys 18 of 19
Melting Point [°C]
132 - 133
Solvent (Melting Point)
benzene
Spaeth; Roeder; Monatshefte fuer Chemie; vol. 43; (1922); p. 107, View in Reaxys 19 of 19
Melting Point [°C]
132 - 133
Solvent (Melting Point)
diethyl ether; light petroleum
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Spaeth; Roeder; Monatshefte fuer Chemie; vol. 43; (1922); p. 107, View in Reaxys Chromatographic Data (1) Chromatographic References data TLC (Thin layer chromatography)
Cervi, Aymeric; Aillard, Paul; Hazeri, Nourallah; Petit, Laurent; Chai, Christina L. L.; Willis, Anthony C.; Banwell, Martin G.; Journal of Organic Chemistry; vol. 78; nb. 19; (2013); p. 9876 - 9882, View in Reaxys; Varró, Gábor; Hegedus, László; Simon, András; Balogh, Attila; Grün, Alajos; Leveles, Ibolya; Vértessy, Beáta G.; Kádas, István; Journal of Natural Products; vol. 80; nb. 6; (2017); p. 1909 - 1917, View in Reaxys
Crystal Property Description (4) Colour & Other Location Properties brown
white
References Cervi, Aymeric; Aillard, Paul; Hazeri, Nourallah; Petit, Laurent; Chai, Christina L. L.; Willis, Anthony C.; Banwell, Martin G.; Journal of Organic Chemistry; vol. 78; nb. 19; (2013); p. 9876 - 9882, View in Reaxys; Zhang, Jieyu; Cheah, Yong Shung; Santhanakrishnan, Sridhar; Neoh, Koon Gee; Chai, Christina L.L.; Polymer (United Kingdom); vol. 116; (2017); p. 5 - 15, View in Reaxys; Varró, Gábor; Hegedus, László; Simon, András; Balogh, Attila; Grün, Alajos; Leveles, Ibolya; Vértessy, Beáta G.; Kádas, István; Journal of Natural Products; vol. 80; nb. 6; (2017); p. 1909 - 1917, View in Reaxys
Page/Page column 41
Patent; UNIVERSITI SAINS MALAYSIA; MALAYSIAN INSTITUTE OF PHARMACEUTICALS AND NUTRACEUTICALS; WAHAB, Habibah A.; HARIONO, Maywan; KAMARULZAMAN, Ezatul Ezleen; (68 pag.); WO2016/24857; (2016); (A2) English, View in Reaxys
colourless
Pettit, George R.; Thornhill, Andrew; Melody, Noeleen; Knight, John C.; Journal of Natural Products; vol. 72; nb. 3; (2009); p. 380 - 388, View in Reaxys; Huang, Guan-Jhong; Bhaskar Reddy, M. Vijaya; Kuo, Ping-Chung; Huang, Chieh-Hung; Shih, Hung-Cheng; Lee, E.-Jian; Yang, Mei-Lin; Leu, Yann-Lii; Wu, Tian-Shung; European Journal of Medicinal Chemistry; vol. 48; (2012); p. 371 - 378, View in Reaxys
brown
Kuo, Ping-Chung; Chen, Yi-Hsien; Leu, Yann-Lii; Huang, Chieh-Hung; Liao, Yu-Ren; Lee, E.-Jian; Yang, Mei-Lin; Wu, Tian-Shung; Chemical and Pharmaceutical Bulletin; vol. 60; nb. 4; (2012); p. 557 - 561, View in Reaxys
Electrochemical Characteristics (2) 1 of 2
Description (Electrochemical Characteristics)
redox potential
Horner,L.; Geyer,E.; Chemische Berichte; vol. 98; (1965); p. 2016 - 2045, View in Reaxys 2 of 2
Description (Electrochemical Characteristics)
polarographic half-wave potential
Horner,L.; Geyer,E.; Chemische Berichte; vol. 98; (1965); p. 2016 - 2045, View in Reaxys NMR Spectroscopy (30) 1 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 400 scopy) [MHz] Zhang, Jieyu; Cheah, Yong Shung; Santhanakrishnan, Sridhar; Neoh, Koon Gee; Chai, Christina L.L.; Polymer (United Kingdom); vol. 116; (2017); p. 5 - 15, View in Reaxys 2 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 101 scopy) [MHz]
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Zhang, Jieyu; Cheah, Yong Shung; Santhanakrishnan, Sridhar; Neoh, Koon Gee; Chai, Christina L.L.; Polymer (United Kingdom); vol. 116; (2017); p. 5 - 15, View in Reaxys 3 of 30
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 300 scopy) [MHz] Location
supporting information
Varró, Gábor; Hegedus, László; Simon, András; Balogh, Attila; Grün, Alajos; Leveles, Ibolya; Vértessy, Beáta G.; Kádas, István; Journal of Natural Products; vol. 80; nb. 6; (2017); p. 1909 - 1917, View in Reaxys 4 of 30
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 75 scopy) [MHz] Location
supporting information
Varró, Gábor; Hegedus, László; Simon, András; Balogh, Attila; Grün, Alajos; Leveles, Ibolya; Vértessy, Beáta G.; Kádas, István; Journal of Natural Products; vol. 80; nb. 6; (2017); p. 1909 - 1917, View in Reaxys 5 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Original Text (NMR Spec- H-NMR (DMSO-D6). δ 3.83 (3H, s, OCH3), 7.06 (1 H, d, Jmeta = 1.8 Hz, Ar-H), 7.03 (1 H, d, Jmeta = troscopy) 1.75 Hz, Ar-H), 9.79 (1 H, s, H-aldehyde) Location
Page/Page column 41
Patent; UNIVERSITI SAINS MALAYSIA; MALAYSIAN INSTITUTE OF PHARMACEUTICALS AND NUTRACEUTICALS; WAHAB, Habibah A.; HARIONO, Maywan; KAMARULZAMAN, Ezatul Ezleen; (68 pag.); WO2016/24857; (2016); (A2) English, View in Reaxys 6 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
dimethylsulfoxide-d6
Original Text (NMR Spec- δ 56.39 (OCH3), 105.40 (Ar-C), 111.29 (Ar-C), 127.76 (Ar-C), 141.50 (Ar-C), 146.33 (Ar-C), troscopy) 148.90 (Ar-C), 191.76 (C-aldehyde). Location
Page/Page column 41
Patent; UNIVERSITI SAINS MALAYSIA; MALAYSIAN INSTITUTE OF PHARMACEUTICALS AND NUTRACEUTICALS; WAHAB, Habibah A.; HARIONO, Maywan; KAMARULZAMAN, Ezatul Ezleen; (68 pag.); WO2016/24857; (2016); (A2) English, View in Reaxys 7 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
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Solvents (NMR Spectroscopy)
dimethylsulfoxide-d6
Frequency (NMR Spectro- 500.1 scopy) [MHz] Tsyganov, Dmitry V.; Konyushkin, Leonid D.; Karmanova, Irina B.; Firgang, Sergei I.; Strelenko, Yuri A.; Semenova, Marina N.; Kiselyov, Alex S.; Semenov, Victor V.; Journal of Natural Products; vol. 76; nb. 8; (2013); p. 1485 - 1491, View in Reaxys 8 of 30
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Temperature (NMR Spectroscopy) [°C]
18
Frequency (NMR Spectro- 400 scopy) [MHz] Location
supporting information
Cervi, Aymeric; Aillard, Paul; Hazeri, Nourallah; Petit, Laurent; Chai, Christina L. L.; Willis, Anthony C.; Banwell, Martin G.; Journal of Organic Chemistry; vol. 78; nb. 19; (2013); p. 9876 - 9882, View in Reaxys 9 of 30
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Temperature (NMR Spectroscopy) [°C]
18
Frequency (NMR Spectro- 100 scopy) [MHz] Location
supporting information
Cervi, Aymeric; Aillard, Paul; Hazeri, Nourallah; Petit, Laurent; Chai, Christina L. L.; Willis, Anthony C.; Banwell, Martin G.; Journal of Organic Chemistry; vol. 78; nb. 19; (2013); p. 9876 - 9882, View in Reaxys 10 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 300 scopy) [MHz] Pettit, George R.; Thornhill, Andrew; Melody, Noeleen; Knight, John C.; Journal of Natural Products; vol. 72; nb. 3; (2009); p. 380 - 388, View in Reaxys; Kuo, Ping-Chung; Chen, Yi-Hsien; Leu, Yann-Lii; Huang, Chieh-Hung; Liao, Yu-Ren; Lee, E.-Jian; Yang, Mei-Lin; Wu, Tian-Shung; Chemical and Pharmaceutical Bulletin; vol. 60; nb. 4; (2012); p. 557 - 561, View in Reaxys 11 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
dimethylsulfoxide-d6
Frequency (NMR Spectro- 300 scopy) [MHz]
Copyright © 2018 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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Huang, Guan-Jhong; Bhaskar Reddy, M. Vijaya; Kuo, Ping-Chung; Huang, Chieh-Hung; Shih, Hung-Cheng; Lee, E.Jian; Yang, Mei-Lin; Leu, Yann-Lii; Wu, Tian-Shung; European Journal of Medicinal Chemistry; vol. 48; (2012); p. 371 378, View in Reaxys 12 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
dimethylsulfoxide-d6
Frequency (NMR Spectro- 75 scopy) [MHz] Huang, Guan-Jhong; Bhaskar Reddy, M. Vijaya; Kuo, Ping-Chung; Huang, Chieh-Hung; Shih, Hung-Cheng; Lee, E.Jian; Yang, Mei-Lin; Leu, Yann-Lii; Wu, Tian-Shung; European Journal of Medicinal Chemistry; vol. 48; (2012); p. 371 378, View in Reaxys 13 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 75 scopy) [MHz] Kuo, Ping-Chung; Chen, Yi-Hsien; Leu, Yann-Lii; Huang, Chieh-Hung; Liao, Yu-Ren; Lee, E.-Jian; Yang, Mei-Lin; Wu, Tian-Shung; Chemical and Pharmaceutical Bulletin; vol. 60; nb. 4; (2012); p. 557 - 561, View in Reaxys 14 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
dimethylsulfoxide-d6
Frequency (NMR Spectro- 250 scopy) [MHz] Location
supporting information
Altemoeller, Martina; Gehring, Timo; Cudaj, Judith; Podlech, Joachim; Goesmann, Helmut; Feldmann, Claus; Rothenberger, Alexander; European Journal of Organic Chemistry; nb. 13; (2009); p. 2130 - 2140, View in Reaxys 15 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 100 scopy) [MHz] Pettit, George R.; Thornhill, Andrew; Melody, Noeleen; Knight, John C.; Journal of Natural Products; vol. 72; nb. 3; (2009); p. 380 - 388, View in Reaxys 16 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
dimethylsulfoxide-d6
Frequency (NMR Spectro- 200 scopy) [MHz]
Copyright © 2018 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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Zouhiri, Fatima; Mouscadet, Jean-Francois; Mekouar, Khalid; Desmaele, Didier; Savoure, Delphine; Leh, Herve; Subra, Frederic; Le Bret, Marc; Auclair, Christian; D'Angelo, Jean; Journal of Medicinal Chemistry; vol. 43; nb. 8; (2000); p. 1533 - 1540, View in Reaxys 17 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
dimethylsulfoxide-d6
Ellis, James E.; Lenger, Steven R.; Synthetic Communications; vol. 28; nb. 9; (1998); p. 1517 - 1524, View in Reaxys 18 of 30
Description (NMR Spectroscopy)
Spin-spin coupling constants
Solvents (NMR Spectroscopy)
dimethylsulfoxide-d6
Comment (NMR Spectroscopy)
1H-1H
Ellis, James E.; Lenger, Steven R.; Synthetic Communications; vol. 28; nb. 9; (1998); p. 1517 - 1524, View in Reaxys 19 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
tetradeuteriomethanol
Lam; Iiyama; Stone; Phytochemistry; vol. 41; nb. 6; (1996); p. 1507 - 1510, View in Reaxys 20 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
17O
Solvents (NMR Spectroscopy)
acetonitrile
Kolehmainen, Erkki T.; Laihia, Katri P.; Hyoetylaeinen, Juha M. I.; Kauppinen, Reijo T.; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 51; nb. 3; (1995); p. 419 - 428, View in Reaxys 21 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
acetone-d6
Temperature (NMR Spectroscopy) [°C]
30
Kolehmainen, Erkki T.; Laihia, Katri P.; Hyoetylaeinen, Juha M. I.; Kauppinen, Reijo T.; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 51; nb. 3; (1995); p. 419 - 428, View in Reaxys 22 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
acetone-d6
Temperature (NMR Spectroscopy) [°C]
30
Kolehmainen, Erkki T.; Laihia, Katri P.; Hyoetylaeinen, Juha M. I.; Kauppinen, Reijo T.; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 51; nb. 3; (1995); p. 419 - 428, View in Reaxys
Copyright © 2018 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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23 of 30
Description (NMR Spectroscopy)
Spin-spin coupling constants
Solvents (NMR Spectroscopy)
acetone-d6
Temperature (NMR Spectroscopy) [°C]
30
Comment (NMR Spectroscopy)
1H-13C.
Kolehmainen, Erkki T.; Laihia, Katri P.; Hyoetylaeinen, Juha M. I.; Kauppinen, Reijo T.; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 51; nb. 3; (1995); p. 419 - 428, View in Reaxys 24 of 30
Description (NMR Spectroscopy)
Spin-spin coupling constants
Solvents (NMR Spectroscopy)
acetone-d6
Temperature (NMR Spectroscopy) [°C]
30
Comment (NMR Spectroscopy)
1H-1H.
Kolehmainen, Erkki T.; Laihia, Katri P.; Hyoetylaeinen, Juha M. I.; Kauppinen, Reijo T.; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 51; nb. 3; (1995); p. 419 - 428, View in Reaxys 25 of 30
Description (NMR Spectroscopy)
Linewidth of NMR absorption
Kolehmainen, Erkki T.; Laihia, Katri P.; Hyoetylaeinen, Juha M. I.; Kauppinen, Reijo T.; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 51; nb. 3; (1995); p. 419 - 428, View in Reaxys 26 of 30
Description (NMR Spectroscopy)
2D-NMR
Kolehmainen, Erkki T.; Laihia, Katri P.; Hyoetylaeinen, Juha M. I.; Kauppinen, Reijo T.; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 51; nb. 3; (1995); p. 419 - 428, View in Reaxys 27 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
dimethylsulfoxide
Schneiders; Stevenson; Journal of Organic Chemistry; vol. 46; nb. 14; (1981); p. 2969 - 2971, View in Reaxys 28 of 30
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3; acetone-d6
Schneiders; Stevenson; Journal of Organic Chemistry; vol. 46; nb. 14; (1981); p. 2969 - 2971, View in Reaxys 29 of 30
Description (NMR Spectroscopy)
Spin-spin coupling constants
Solvents (NMR Spectroscopy)
CDCl3; acetone-d6
Comment (NMR Spectroscopy)
1H-1H.
Schneiders; Stevenson; Journal of Organic Chemistry; vol. 46; nb. 14; (1981); p. 2969 - 2971, View in Reaxys 30 of 30
Description (NMR Spectroscopy)
NMR
Asakawa et al.; Phytochemistry (Elsevier); vol. 15; (1976); p. 1057, View in Reaxys
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IR Spectroscopy (4) 1 of 4
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
potassium bromide
Comment (IR Spectroscopy)
film
Cervi, Aymeric; Aillard, Paul; Hazeri, Nourallah; Petit, Laurent; Chai, Christina L. L.; Willis, Anthony C.; Banwell, Martin G.; Journal of Organic Chemistry; vol. 78; nb. 19; (2013); p. 9876 - 9882, View in Reaxys 2 of 4
Description (IR Spectroscopy)
Bands
Comment (IR Spectroscopy)
neat (no solvent, solid phase)
Pettit, George R.; Thornhill, Andrew; Melody, Noeleen; Knight, John C.; Journal of Natural Products; vol. 72; nb. 3; (2009); p. 380 - 388, View in Reaxys; Huang, Guan-Jhong; Bhaskar Reddy, M. Vijaya; Kuo, Ping-Chung; Huang, Chieh-Hung; Shih, Hung-Cheng; Lee, E.-Jian; Yang, Mei-Lin; Leu, Yann-Lii; Wu, Tian-Shung; European Journal of Medicinal Chemistry; vol. 48; (2012); p. 371 - 378, View in Reaxys; Kuo, Ping-Chung; Chen, Yi-Hsien; Leu, Yann-Lii; Huang, Chieh-Hung; Liao, Yu-Ren; Lee, E.-Jian; Yang, Mei-Lin; Wu, Tian-Shung; Chemical and Pharmaceutical Bulletin; vol. 60; nb. 4; (2012); p. 557 - 561, View in Reaxys 3 of 4
Description (IR Spectroscopy)
IR
Varsanyi et al.; Acta Chimica Academiae Scientiarum Hungaricae; vol. 93; (1977); p. 315,318, View in Reaxys 4 of 4
Description (IR Spectroscopy)
Bands
Santavy et al.; Acta Universitatis Palackianae Olomucensis, Facultatis Medicae, Supplementum; vol. 13; (1973); p. 87; Chem.Abstr.; vol. 81; nb. 25219, View in Reaxys Mass Spectrometry (7) Description (Mass References Spectrometry) electrospray ionisa- Rahmanpour, Rahman; King, Lloyd D.W.; Bugg, Timothy D.H.; Biochemical and Biophysical Research Communition (ESI); speccations; vol. 482; nb. 1; (2017); p. 57 - 61, View in Reaxys; Zhang, Jieyu; Cheah, Yong Shung; Santhanakrishnan, trum Sridhar; Neoh, Koon Gee; Chai, Christina L.L.; Polymer (United Kingdom); vol. 116; (2017); p. 5 - 15, View in Reaxys electron impact (EI); spectrum
Tsyganov, Dmitry V.; Konyushkin, Leonid D.; Karmanova, Irina B.; Firgang, Sergei I.; Strelenko, Yuri A.; Semenova, Marina N.; Kiselyov, Alex S.; Semenov, Victor V.; Journal of Natural Products; vol. 76; nb. 8; (2013); p. 1485 1491, View in Reaxys; Cervi, Aymeric; Aillard, Paul; Hazeri, Nourallah; Petit, Laurent; Chai, Christina L. L.; Willis, Anthony C.; Banwell, Martin G.; Journal of Organic Chemistry; vol. 78; nb. 19; (2013); p. 9876 - 9882, View in Reaxys
EI (Electron impact); Spectrum
Huang, Guan-Jhong; Bhaskar Reddy, M. Vijaya; Kuo, Ping-Chung; Huang, Chieh-Hung; Shih, Hung-Cheng; Lee, E.-Jian; Yang, Mei-Lin; Leu, Yann-Lii; Wu, Tian-Shung; European Journal of Medicinal Chemistry; vol. 48; (2012); p. 371 - 378, View in Reaxys
HRMS (High reso- Huang, Guan-Jhong; Bhaskar Reddy, M. Vijaya; Kuo, Ping-Chung; Huang, Chieh-Hung; Shih, Hung-Cheng; lution mass specLee, E.-Jian; Yang, Mei-Lin; Leu, Yann-Lii; Wu, Tian-Shung; European Journal of Medicinal Chemistry; vol. 48; trometry); EI (Elec- (2012); p. 371 - 378, View in Reaxys tron impact); Spectrum ESI (Electrospray ionisation); HRMS (High resolution mass spectrometry); Spectrum
Kuo, Ping-Chung; Chen, Yi-Hsien; Leu, Yann-Lii; Huang, Chieh-Hung; Liao, Yu-Ren; Lee, E.-Jian; Yang, MeiLin; Wu, Tian-Shung; Chemical and Pharmaceutical Bulletin; vol. 60; nb. 4; (2012); p. 557 - 561, View in Reaxys
ESI (Electrospray ionisation); Spectrum
Kuo, Ping-Chung; Chen, Yi-Hsien; Leu, Yann-Lii; Huang, Chieh-Hung; Liao, Yu-Ren; Lee, E.-Jian; Yang, MeiLin; Wu, Tian-Shung; Chemical and Pharmaceutical Bulletin; vol. 60; nb. 4; (2012); p. 557 - 561, View in Reaxys
spectrum; electron impact (EI)
Hyotylainen; Chemosphere; vol. 28; nb. 9; (1994); p. 1641 - 1656, View in Reaxys
UV/VIS Spectroscopy (2)
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1 of 2
Solvent (UV/VIS Spectroscopy)
methanol
Absorption Maxima (UV/ VIS) [nm]
256; 232; 208
Kuo, Ping-Chung; Chen, Yi-Hsien; Leu, Yann-Lii; Huang, Chieh-Hung; Liao, Yu-Ren; Lee, E.-Jian; Yang, Mei-Lin; Wu, Tian-Shung; Chemical and Pharmaceutical Bulletin; vol. 60; nb. 4; (2012); p. 557 - 561, View in Reaxys 2 of 2
Description (UV/VIS Spectroscopy)
Absorption maxima
Santavy,F. et al.; Collection of Czechoslovak Chemical Communications; vol. 37; (1972); p. 1825 - 1850, View in Reaxys; Santavy et al.; Acta Universitatis Palackianae Olomucensis, Facultatis Medicae, Supplementum; vol. 13; (1973); p. 23; Chem.Abstr.; vol. 81; nb. 25219, View in Reaxys Medchem (7) 1 of 7
Substance Action on Target
Inhibitor
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum inhibitory concentration against Staphylococcus aureus in presence of sub-inhibitory amount (30 ug/ml) of berberine
Biological Species/NCBI ID
Staphylococcus aureus
Substance RN
1956546View in Reaxys
Measurement Parameter
MIC
Unit
µg/mL
Qualitative value
=
Quantitative value
3.9
Measurement pX
4.63
Concomitants: Compound name
Berberine (30 ug/mL)
Concomitants: Compound role
COM
Patent; COLORADO STATE UNIVERSITY RESEARCH FOUNDATION; TUFTS UNIVERSITY; WO2001/7034; (2001); (A1), View in Reaxys 2 of 7
Target Name
Multidrug resistance protein 1
Target Synonyms
abcb1; atp-binding cassette sub-family b member 1; ben; benomyl resistance protein 1; bmr; bmr1; mdr1; mdr1b; multidrug resistance protein 1; multidrug-efflux transporter 1; p-glycoprotein; p-glycoprotein 1; pgp1; pgy1
Target, Subunit, Species
Multidrug resistance protein 1
Target Mutant/Chimera Details
Multidrug resistance protein 1:Wild
Substance Action on Target
Inhibitor
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Inhibitory activity against P-glycoprotein mediated compound efflux was determined
Substance RN
1956546View in Reaxys
Measurement Parameter
Qualitative
Qualitative value
Not Published
Patent; COLORADO STATE UNIVERSITY RESEARCH FOUNDATION; TUFTS UNIVERSITY; WO2001/7034; (2001); (A1), View in Reaxys 3 of 7
Target Name
Uracil-DNA glycosylase [human]
Target Synonyms
dgu; udg; ung; ung1; ung15; uracil-dna glycosylase
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Target Uniprot ID
p13051
Target PDB ID
1akz; 1dpu; 1emh; 1emj; 1q3f; 1ssp; 1ugh; 1yuo; 2hxm; 2oxm; 2oyt; 2ssp; 3fcf; 3fci; 3fck; 3fcl; 3tkb; 4skn; 5ayr; 5jk7
Target, Subunit, Species
Uracil-DNA glycosylase [human]
Target Mutant/Chimera Details
Uracil-DNA glycosylase [human]:Wild
Target Species (Bioactivity)
human
Substance Action on Target
Inhibitor
Bioassay Category
Pharmacokinetic
Bioassay Details
In vitro inhibitory concentration against human Uracil-DNA Glycosylase 2 (33.3 pM) upon incubation for 30 min at ambient temperature and pH 8.0 (10 mM Tris-HCl) with the compound dissolved in DMSO determined by HTS assay; No inhibition
Biological Species/NCBI ID
human
Substance RN
1956546View in Reaxys
Measurement Parameter
Concentration
Unit
mM
Qualitative value
=
Quantitative value
1
Jiang, Yu Lin; Chung, Suhman; Krosky, Daniel J.; Stivers, James T.; Bioorganic and Medicinal Chemistry; vol. 14; nb. 16; (2006); p. 5666 - 5672, View in Reaxys 4 of 7
Target Name
Neuraminidase [Influenza A virus (H1N1)]
Target Synonyms
neuraminidase
Target, Subunit, Species
Neuraminidase [Influenza A virus (H1N1)]
Target Mutant/Chimera Details
Neuraminidase [Influenza A virus (H1N1)]:Wild
Target Species (Bioactivity)
Influenza A virus (H1N1)
Substance Action on Target
Inhibitor
Bioassay Category
In Vitro (Efficacy)
Substance RN
1956546View in Reaxys
Substance Dose
125 μg/ml
Measurement Parameter
% Inhibition
Unit
%
Quantitative value
81
Measurement pX
3.76
Patent; UNIVERSITI SAINS MALAYSIA; MALAYSIAN INSTITUTE OF PHARMACEUTICALS AND NUTRACEUTICALS; WAHAB, Habibah A.; HARIONO, Maywan; KAMARULZAMAN, Ezatul Ezleen; (68 pag.); WO2016/24857; (2016); (A2) English, View in Reaxys 5 of 7
Substance Effect
Cytotoxic
Bioassay Category
Toxicity/Safety Pharmacology
Cells/Cell Lines
MDCK cell line
Substance RN
1956546View in Reaxys
Measurement Parameter
CC50
Unit
μM
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Quantitative value
150
Measurement pX
3.82
Patent; UNIVERSITI SAINS MALAYSIA; MALAYSIAN INSTITUTE OF PHARMACEUTICALS AND NUTRACEUTICALS; WAHAB, Habibah A.; HARIONO, Maywan; KAMARULZAMAN, Ezatul Ezleen; (68 pag.); WO2016/24857; (2016); (A2) English, View in Reaxys 6 of 7
Target Name
Neuraminidase [Influenza A virus (H1N1)]
Target Synonyms
neuraminidase
Target, Subunit, Species
Neuraminidase [Influenza A virus (H1N1)]
Target Mutant/Chimera Details
Neuraminidase [Influenza A virus (H1N1)]:Wild
Target Species (Bioactivity)
Influenza A virus (H1N1)
Substance Action on Target
Inhibitor
Bioassay Category
In Vitro (Efficacy)
Substance RN
1956546View in Reaxys
Measurement Parameter
IC50
Unit
μM
Quantitative value
68
Measurement pX
4.17
Patent; UNIVERSITI SAINS MALAYSIA; MALAYSIAN INSTITUTE OF PHARMACEUTICALS AND NUTRACEUTICALS; WAHAB, Habibah A.; HARIONO, Maywan; KAMARULZAMAN, Ezatul Ezleen; (68 pag.); WO2016/24857; (2016); (A2) English, View in Reaxys 7 of 7
Substance Effect
Antiviral
Bioassay Category
In Vitro (Efficacy)
Cells/Cell Lines
MDCK cell line
Substance RN
1956546View in Reaxys
Measurement Parameter
IC50
Unit
μM
Measurement Object
Plaque formation
Quantitative value
42.2398
Measurement pX
4.37
Patent; UNIVERSITI SAINS MALAYSIA; MALAYSIAN INSTITUTE OF PHARMACEUTICALS AND NUTRACEUTICALS; WAHAB, Habibah A.; HARIONO, Maywan; KAMARULZAMAN, Ezatul Ezleen; (68 pag.); WO2016/24857; (2016); (A2) English, View in Reaxys
Reaxys ID 9481973 View in Reaxys
HO
2/2 CAS Registry Number: 934634-10-3 Chemical Name: [3-OC(2)H3]-5-hydroxyvanillin Linear Structure Formula: C8H5 (2)H3O4 Molecular Formula: C8H8O4 Molecular Weight: 171.125 Type of Substance: isocyclic InChI Key: RRKMWVISRMWBAL-FIBGUPNXSA-N Note:
OH
O 2
H 2
2H
H
O
Substance Label (2) Label References
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33b
Sakakibara, Norikazu; Nakatsubo, Tomoyuki; Suzuki, Shiro; Shibata, Daisuke; Shimada, Mikio; Umezawa, Toshiaki; Organic and Biomolecular Chemistry; vol. 5; nb. 5; (2007); p. 802 - 815, View in Reaxys
14o
Sakakibara, Norikazu; Suzuki, Shiro; Umezawa, Toshiaki; Shimada, Mikio; Organic and biomolecular chemistry; vol. 1; nb. 14; (2003); p. 2474 - 2485, View in Reaxys
Druglikeness (1) 1 of 1
LogP
0.982
H Bond Donors
2
H Bond Acceptors
1
Rotatable Bonds
2
TPSA
66.76
Lipinski Number
4
Veber Number
2
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