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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
(E)-1-phenylhex-1-en-4-yn-3-one
170.21
3.1
0
1
17.07
2
Cynarasaponin E
811.00
3
9
15
253.13
8
(3I(2),5I+/-,6I(2),25R)-6-Hydroxyspirostan-3-yl O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-xylopyranosyl-(1a3)]-O-I(2)-D-glucopyranosyl-(1a4)-I(2)-D-galactopyranoside
1051.20
-1.7
13
23
355.29
11
I(2)-D-Galactopyranoside, (3I(2),5I+/-,6I(2),25R)-6-hydroxyspirostan-3-yl O-I(2)-D-glucopyranosyl-(1a3)-O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-xylopyranosyl-(1a3)]-O-I(2)-D-glucopyranosyl-(1a4)-
1213.30
-3.3
16
28
434.44
14
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
494.40
0.3
8
13
219.74
5
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
610.50
-0.6
10
16
269.43
5
[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-16-hydroxy-4,6,8-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-methoxybenzoate
555.70
3.1
1
8
86.69
9
(1S,2R,3R,4S,5S,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19,21-triol
451.60
-0.7
3
8
100.85
4
(1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol
449.60
0.8
1
7
69.62
5
(1S,4aS,5R)-5-[(Z)-3-[(2S)-2-[[(5R,8R,8aS)-8-carboxy-5,8a-dimethyl-2-methylidene-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]methyl]-3-methylcyclohex-3-en-1-yl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
604.90
9.9
2
4
74.6
7
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
756.70
-2.2
12
20
328.35
9
(5S)-5-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
356.40
3.6
0
4
36.92
4
(2S,3R,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid
795.00
3.4
9
14
236.06
7
[(1S)-2-methyl-4-oxo-3-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
372.50
4.4
0
5
69.67
8
5-hydroxy-2-[2-hydroxy-4-[5-hydroxy-2-[5-hydroxy-8-(4-methylpent-3-enyl)-4-oxo-3,8-dihydro-2H-pyrano[2,3-h]chromen-2-yl]phenoxy]phenyl]-8-(4-methylpent-3-enyl)-3,8-dihydro-2H-pyrano[2,3-h]chromen-4-one
798.90
10.5
4
11
161.21
10
methyl (6R,7S,8R)-10-methoxy-6-(4-methoxyphenyl)-8-[(2S)-2-(2-methylpropanoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate
658.70
5.6
1
10
138.93
9
methyl (6R,7S,8R)-10-methoxy-6-(4-methoxyphenyl)-8-[(2R)-2-(2-methylpropanoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate
658.70
5.6
1
10
138.93
9
methyl (6R,7R,8S)-10-methoxy-6-(4-methoxyphenyl)-8-[(2R)-2-(2-methylpropanoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate
658.70
5.6
1
10
138.93
9
methyl (6R,7R,8S)-10-methoxy-6-(4-methoxyphenyl)-8-[(2S)-2-(2-methylpropanoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate
658.70
5.6
1
10
138.93
9
[(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
488.60
1.5
3
8
130.36
6
(10aS)-7,10a-dihydroxy-3,11-dimethyl-1,2-dihydrocyclopenta[b]anthracene-5,10-dione
308.30
1.1
2
4
74.6
0
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(1,3-benzodioxol-5-yl)-4-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
534.50
0.1
5
12
165.76
7
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethenyl]chromen-4-one
458.40
1.4
6
10
170.05
4
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
738.90
1.9
7
13
196.99
6
(E)-7-hydroxy-26-methyltriacont-26-en-4-one
464.80
12.2
1
2
37.3
26
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