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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
(Z,3S,8S)-heptadec-9-en-4,6-diyne-3,8,11-triol
278.40
3
3
3
60.69
9
2-(6-Ethoxycarbonyl-11,12-dihydroxy-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-4-yl)acetic acid
364.26
0.1
3
10
160.57
5
methyl 3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(Z,2R)-1,7-dihydroxy-6-methylhept-5-en-2-yl]-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
504.70
6
3
5
86.99
11
(2S,3R,11bS)-3-ethyl-2-[[(1S)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol;2,2,2-trifluoroacetic acid
689.60
6
15
155.35
4
[(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10,12-dibenzoyloxy-15,16-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] pyridine-3-carboxylate
827.80
3.2
2
16
231.52
13
methyl 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(3S,6R)-6-[(2R)-1,2-dihydroxypropan-2-yl]oxan-3-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
502.70
6.4
2
5
75.99
8
ethyl 1-ethoxy-7,8,9-trihydroxy-3,5-dioxo-2H-cyclopenta[c]isochromene-1-carboxylate
364.30
0.4
3
9
143.5
5
(2S,3R,5S,11bS)-3-ethyl-5-hydroxy-2-[[(1R)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-9-ol;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
705.60
6
15
175.17
4
4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]benzene-1,3-diol
454.60
5.7
3
6
88.38
8
methyl (2S)-2-hydroxy-2-[(1S,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-4,5,10-triacetyloxy-12-(furan-3-yl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]acetate
662.70
1.7
1
14
191.17
10
(Z,11S,16S)-octadec-9-en-12,14-diyne-1,11,16-triol
292.40
3.4
3
3
60.69
11
7-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one
314.29
3.2
2
6
89.13
3
[(1R,3R,4S,5R,7S,8R,9S,12S,13S)-13-(furan-3-yl)-5,9-dihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2-oxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] (2S)-2-methylbutanoate
586.70
2.9
2
9
132.5
8
[(1S,2S,5S,6S,7R,8R,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
580.60
1
1
13
174.1
12
methyl 2-[(1S,6aR,7R,8R,10S,10aS,10bS,11S,11aS)-8-acetyloxy-1-(furan-3-yl)-7,11-dihydroxy-5,9,9,10a,11a-pentamethyl-3-oxo-6a,7,8,10,10b,11-hexahydro-1H-[1]benzofuro[2,3-g]isochromen-10-yl]acetate
544.60
1.6
2
10
141.73
6
(1R,6R,8R,11S,12R)-6,12-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3(7)-ene-4,13-dione
320.40
1.5
2
4
74.6
1
(2S)-5-methyl-2-[1-[(5R,8R,9R,10R,13R,14R,17R)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethenyl]-2,3-dihydropyran-6-one
452.70
8.1
0
3
43.37
2
(1R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-11-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
632.80
7.2
4
7
124.29
6
[(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate
378.50
2.7
0
6
78.9
6
5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxy-3-methylidenepentan-2-one
320.50
3.9
2
3
57.53
6
[(1S,5Z,9R,10R)-6-(hydroxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
292.40
1.9
1
4
63.6
4
6-[(E)-2-[(2R,3R)-2-(4-hydroxyphenyl)-3-(2,3,5-trihydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,2,4-triol
486.50
4.7
7
8
150.84
4
1-O-methyl 2-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] (1R,2R,3R,4R)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate
756.70
3.3
7
15
242.88
11
(3R,6R,7S,10S,11R)-6,11-dihydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-5,13-dione
334.40
1.7
2
4
74.6
1
(2Z)-6-[(1S,2S,5R,6R,9R,10R,13R,15R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]-2-methylhepta-2,6-dienoic acid
470.70
7.7
2
4
66.76
5
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