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SCFBio, IIT Delhi Hauz Khas, New Delhi

Chemical Library

Physicochemical properties (MW, LogP) of all entries.

Total Rows 105,909
Pages 4,237
BIMP_ID Name Mol Weight LogP HBD HBA TPSA Rotatable Bonds
3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
756.70
-2.5
12
20
328.35
9
(2S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-ol
238.37
2.4
2
2
40.46
1
(4S,4aR,4bS,5S,7R,8aS,10S,10aS)-4,5,10-trihydroxy-1,1-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthrene-4a-carbaldehyde
364.40
0.6
3
6
111.9
3
(2R,3R,4R,5S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptane-3,4-diol
434.70
7.3
3
3
60.69
5
[(1R,2R,3R,4S,6S,9S,10S,11S,13S,14R)-3-acetyloxy-14-[2-[(1R,2R,3R,4S,6S,9S,10S,11S,13S,14S)-3,6-diacetyloxy-2,11,14-trihydroxy-5,5,9-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]ethyl]-2,11-dihydroxy-5,5,9-trimethyl-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
887.10
2.9
5
15
240.49
11
[(1R,2R,3R,4S,6S,9S,10S,11S,13S,14S)-3-acetyloxy-14-[2-[(1R,2R,4S,6S,9S,10S,11S,13S,14R)-2,6-diacetyloxy-11-hydroxy-5,5,9-trimethyl-3,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]ethyl]-2,11,14-trihydroxy-5,5,9-trimethyl-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
885.00
3.1
4
15
237.33
11
[(1R,2R,3R,4S,6S,9S,10S,11S,13S,14R)-3-acetyloxy-14-[2-[(1R,2R,4S,6S,9S,10S,11S,13S,14S)-2,6-diacetyloxy-11,14-dihydroxy-5,5,9-trimethyl-3,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]ethyl]-2,11-dihydroxy-5,5,9-trimethyl-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
885.00
3.1
4
15
237.33
11
(2R)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(4S,6R,12S,15R,16S)-4-hydroxy-12-(2-methylpropyl)-3-oxo-15-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-9,16-di(propan-2-yl)-8,11,14-trioxa-2,7,10,13-tetrazatricyclo[15.3.1.04,20]henicosa-1(20),17(21),18-triene-6-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
985.10
-2.6
14
17
388.99
19
(2S,3R,4S,5S,6R)-2-[4-[(2S,3R,4S)-4-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
552.60
-0.2
6
12
176.76
10
(2R,3R,4S,5S,6R)-2-[(R)-(4-hydroxy-3-methoxyphenyl)-[(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
538.50
-0.3
7
12
187.76
9
coumaroyl(3-OMe)(-6)b-Glc
356.32
-0.9
5
9
145.91
6
[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5,6-dihydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate
1209.30
-2.1
15
27
429.89
16
Viniferone A
322.27
-0.5
4
8
133.52
3
2-[(2S)-5-oxo-3-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-2H-furan-2-yl]acetic acid
322.27
-0.5
4
8
133.52
3
2-[(2R)-5-oxo-3-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-2H-furan-2-yl]acetic acid
322.27
-0.5
4
8
133.52
3
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18R)-11-ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
465.60
0.1
3
8
108.69
5
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
481.60
-1.1
4
9
128.92
6
(5R)-Dihydro-5-methyl-5-[(4R,8R)-4,8,12-trimethyltridecyl]-2(3H)-furanone
324.50
7.9
0
2
26.3
12
(1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione
332.40
2.4
2
4
74.6
0
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2R,5R,7S,10R,11S,14S,15R,16S,17S,20S,22S,24S)-22-hydroxy-6,6,10,14,16,20-hexamethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
1078.20
-0.8
14
23
358.09
11
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-hex-2-enoate
276.28
-0.2
4
7
116.45
6
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl acetate
495.60
-0.5
3
9
117.92
7
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
543.60
0.6
4
9
128.92
7
(1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-6,8-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16,18-tetrol
453.60
-1.1
4
8
111.85
5
(1S,2S,4S,6S,9S,10S,11R,13S,14S,15S,16R,17R,18R,19S)-8-ethyl-11,13,19-trimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,15-triol
437.50
-1.3
3
8
104.15
4
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