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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
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (2S)-2-hydroxy-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,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]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
1415.60
-1.6
19
32
512.2
21
(5R,8Z,11Z)-5-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxotetradeca-8,11-dienoic acid
502.50
0
5
12
197.12
17
[(3aS,4R,5S,7aR)-3a,4-dimethyl-2-oxo-3,4,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate
264.36
3
0
3
43.37
3
[(4S,4aR,5R,6S,8aS,9R)-4-hydroxy-9-methoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
362.50
3.3
1
5
68.9
4
[(4aS,5R,6S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
348.40
3.1
1
5
72.83
3
[(4aS,5R,6S,8aR,9aR)-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
362.50
3.7
0
5
61.83
4
[(4aS,5R,6S,8aR,9aS)-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
362.50
3.7
0
5
61.83
4
[(4aS,5R,6S,8aR,9aR)-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
362.50
3.9
0
5
61.83
4
[(4aR,5R,6S,8aS,9aS)-8a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
378.50
2.6
1
6
82.06
4
[(2R,3aR,4R,5S,7aS)-2-acetyl-7a-hydroxy-3a,4-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate
308.40
2.7
1
4
63.6
4
(4R,4aS,5S,8aS,9aS)-8a-hydroxy-4-methoxy-3,4a,5-trimethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
280.36
1.7
1
4
55.76
1
[(4aR,5R,6S,9aR)-9a-[(4aR,5R,6S,9aR)-3,4a,5-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
658.80
6.5
0
8
105.2
7
[(4aS,5R,6S,8aR,9aR)-9a-[(4aS,5R,6S,8aR,9aR)-3,4a,5-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
662.80
7.2
0
8
105.2
7
[(4aS,5R,6S,8aR,9aS)-9a-[(4aS,5R,6S,8aR,9aS)-3,4a,5-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
662.80
7.2
0
8
105.2
7
[(4aS,5R,6S,8aR,9aR)-9a-methoxy-3,4a,5-trimethyl-2-oxo-1,4,5,6,7,8,8a,9-octahydrobenzo[f]indol-6-yl] (Z)-2-methylbut-2-enoate
361.50
3.1
1
4
64.63
4
(2R)-2-[(4aR,7S,8R,8aR)-8,8a-dimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid
348.40
3.6
1
5
80.67
5
[(1R,2S,4aR,8aR)-7-[(2R)-1-methoxy-1-oxopropan-2-yl]-1,8a-dimethyl-6-oxo-1,2,3,4,4a,5-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
362.50
3.9
0
5
69.67
6
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[hydroxy(methyl)amino]purin-9-yl]oxolane-3,4-diol
297.27
-0.7
4
9
136.99
3
(3R,5R)-3-methyl-5-[4-[(2R)-2-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]pyrrolidin-1-yl]butyl]oxolan-2-one
323.40
3.1
0
5
55.84
6
(3R,5R)-3-methyl-5-[4-[(2R)-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]pyrrolidin-1-yl]butyl]oxolan-2-one
323.40
3.1
0
5
55.84
6
(3R,5R)-3-methyl-5-[4-[(2R)-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-1-oxidopyrrolidin-1-ium-1-yl]butyl]oxolan-2-one
339.40
2.5
0
5
75.66
6
1-[4-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]pyrrolidin-2-one
239.31
1.5
0
3
46.61
5
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one
869.00
0.4
8
17
252.75
8
(1R,9R,13E)-1-amino-13-ethylidene-11-(hydroxymethyl)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
258.32
-1.2
3
3
79.11
1
2-(4-methoxyphenoxy)-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}acetamide
418.50
3.2
1
6
93.32
7
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