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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
[(1R,3S,4S,5R,6R,8R,9R,11R,13R,14R,15S,16S)-9,11,16-triacetyloxy-13-hydroxy-3,8,12,12,15-pentamethyl-7,17-dioxatetracyclo[12.2.1.01,5.06,8]heptadecan-4-yl] benzoate
616.70
3.9
1
11
147.19
9
[(1R,3S,4S,5R,6R,8R,9R,11R,13R,14R,15S,16S)-9,11,16-triacetyloxy-13-benzoyloxy-3,8,12,12,15-pentamethyl-7,17-dioxatetracyclo[12.2.1.01,5.06,8]heptadecan-4-yl] benzoate
720.80
6.1
0
12
153.26
12
(-)-Valeranone
222.37
4.4
0
1
17.07
1
4-[(R)-hydroxy(piperidin-2-yl)methyl]benzene-1,2-diol
223.27
0.8
4
4
72.72
2
2-Methoxy-3-(2-hydroxyethyl)-1,4-naphthoquinone
232.23
1.4
1
4
63.6
3
(1R,2R,5R,7R,8S)-2,6,6,8-tetramethyltricyclo[6.2.1.01,5]undecan-7-ol
222.37
4.3
1
1
20.23
0
(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.2.2.01,5]undec-8-ene
204.35
4.8
0
0
0
0
(2S,3S)-2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
332.30
2.1
3
7
105.45
3
[(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
452.50
2.5
1
8
103.82
6
(3R)-2-(4-methylphenyl)sulfonyl-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
425.50
3.8
2
4
104.64
5
[(2S)-1-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
755.10
11.9
4
10
151.98
37
(1S,10S,12S,13Z,18S)-13-ethylidene-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylic acid
338.40
-1.7
2
5
73.13
2
(1R,2S,3S,4S,5R,6S,8R,12R,13S,16S,19S,20R)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-14-en-3-ol
449.50
-1.1
1
8
87.97
5
(1S,2R,3R,4S,5S,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-6,21-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol
465.60
-0.2
2
8
89.85
5
dimethyl (2S,3R,4aS,5S,7R,8R,8aR)-7-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,8-dihydroxy-2-(2-methoxy-2-oxoethoxy)-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylate
997.10
4.1
6
20
281.96
14
(3beta,21beta,22beta)-21,22,24-trihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid
959.10
1.2
12
19
315.21
9
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
975.10
0.5
13
20
335.44
10
Robinioside E
959.10
1
12
19
315.21
10
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylic acid
1221.40
0.5
15
26
412.82
13
methyl (1S,4aR,5S,8aR)-5-[(3S)-5-methoxy-3-methyl-5-oxopentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
364.50
5.4
0
4
52.6
8
methyl (1S,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
336.50
5.2
1
3
46.53
7
8-[(2S)-2-hydroxy-3-methoxy-2-methylbutyl]-5,7-dimethoxychromen-2-one
322.40
2
1
6
78.13
6
(2S)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
338.40
5
1
4
55.76
4
(2R,3R)-8,10-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
498.40
3
4
11
157.28
5
(2R,3R)-10-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5,8-dimethoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
512.50
2.8
3
11
146.28
6
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