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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
(1S,2S,4R,5S,6R,7R)-2,8-dimethyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-ol
220.35
3.1
1
1
20.23
1
methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
584.60
-1
5
14
207.74
11
2-[3-Hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
692.80
-0.3
9
15
237.45
15
(2R,4R,5S,7S,9S,12R,13R,14S)-7,12-dimethyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
292.28
0.4
0
6
77.66
0
1-(3,7-Dimethylocta-2,6-dienyl)-3,6,8-trihydroxy-1-(3-methylbut-2-enyl)xanthene-2,9-dione
464.50
6.8
3
6
107.97
7
(1R,6R)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione
261.36
1
0
2
37.38
0
5,7-dihydroxy-8-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
536.50
0.4
6
13
197.74
7
[(1S,2S,4R,5S,6S,9R,10S,11R,13R,14R,15S,17R,19S)-4-acetyloxy-6-(furan-3-yl)-11-hydroxy-5,10,14-trimethyl-3,8-dioxo-18,20-dioxahexacyclo[11.8.0.01,17.02,10.05,9.014,19]henicosan-15-yl] acetate
556.60
1.5
1
10
138.57
5
[(1S,2R,3'S,4S,4'S,5S,7R,9R,12R,13S,31R,33R,34R,43S,44S)-1,2,3',4',18,19,20,23,24,25,39,40,44-tridecahydroxy-10,15,28,36-tetraoxospiro[3,6,11,14,29,32,35,45-octaoxaundecacyclo[39.3.1.02,7.05,9.07,44.09,43.012,31.013,34.016,21.022,27.037,42]pentatetraconta-16,18,20,22,24,26,37,39,41-nonaene-4,2'-oxolane]-33-yl] 3,4,5-trihydroxybenzoate
1096.80
-3.2
16
31
501.33
3
8-O-Acetyl shanzhiside methyl ester
448.40
-2
5
12
181.44
7
[4,5,6,13,21,22,26,27,28,35,43,44-Dodecahydroxy-14,36-bis(hydroxymethyl)-9,18,31,40-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17,24,32,37,39-octaoxaheptacyclo[39.2.2.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(43),3,5,7,19,21,23(46),25,27,29,41,44-dodecaen-34-yl] 3,4,5-trihydroxybenzoate
1268.90
1.7
20
36
599.32
8
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
1425.60
-2.3
17
32
498.04
19
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(1R)-1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
774.90
-0.4
10
16
257.68
9
4-[2-[(1R,4R,4aR,8aS)-4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
300.40
3
1
3
46.53
3
(2S)-2-heptadecyl-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one
446.70
10.8
2
4
66.76
16
(2S,5S)-5-methoxy-5-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-6-one
372.40
2.7
0
6
63.22
7
Resiniferonol
364.40
-0.5
5
6
118.22
2
[(10S,11R,12S,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 6-[5-[[(10S,11S,12S,13R,15R)-12-[2-[5-[[(10S,11S,12R,13S,15R)-3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyphenoxy]carbonyloxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-2,3,4-trihydroxybenzoate
2675.80
6.8
41
75
1253.01
29
(4R,4aS,8R,8aR,9aS)-4,8,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
280.32
-0.4
3
5
86.99
0
(1R,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-3-oxo-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
582.80
5.9
2
7
110.13
4
[(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2S,3S,4R,5S,6S)-5-hydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-4-[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
1966.20
-2.8
22
43
662.41
34
2,3-Dimethoxy-5-(2-oxopropyl)cyclohexa-2,4-dien-1-one
210.23
0.1
0
4
52.6
4
(2R,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-hydroxy-3,3,6a,6b,9,9,12a,14b-octamethyl-2,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydro-1H-picen-4-one
442.70
8.7
1
2
37.3
0
(1S)-4,4,6,6-tetramethylbicyclo[3.1.0]hex-2-ene
136.23
3.3
0
0
0
0
(1R)-4,4,6,6-tetramethylbicyclo[3.1.0]hex-2-ene
136.23
3.3
0
0
0
0
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