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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
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoate
1730.50
25
43
706.71
31
(1S,2S)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one
218.33
3.6
0
1
17.07
0
(3R,5S,8S,10R,13R,14S,17R)-17-[(2S)-4-[(1R)-2,2-dimethylcyclopropyl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
440.70
9.6
1
1
20.23
4
[(1R,2R,3E,5S,7R,8R,10S,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
683.80
2.2
2
12
165.97
12
(1R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-ol
212.33
1.8
2
2
40.46
3
3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate
402.40
2.7
2
7
94.45
9
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
925.10
2.7
8
17
260.59
10
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
967.10
3.3
7
18
266.66
12
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-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-carboxylic acid
909.10
3.9
7
16
240.36
9
(1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol
361.50
2
3
4
63.93
2
methyl (1R,4S,9S,11S)-4-hydroxy-9-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undec-5-ene-11-carboxylate
404.40
-2.7
5
11
164.37
5
(6E,8Z,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
536.90
15.6
0
0
0
16
6-[(2S)-3,3-dimethyloxiran-2-yl]-7-methoxychromen-2-one
246.26
2
0
4
51.97
2
(3S,6R)-6-[(3S,5R,8S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
460.70
6.7
3
3
60.69
5
Epilubiminoic acid
252.35
3.5
2
3
57.53
2
2-Aminoheptanedioic acid
175.18
-2.6
3
5
100.62
6
(3R,6R,6aS,9S,10R,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one
268.35
1.7
2
4
66.76
0
Dehydroisosulochrin
314.29
3.3
1
6
85.97
3
(4R)-2-hydroxy-4-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,5-dien-1-one
302.28
-1.6
5
8
136.68
3
methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate
240.25
0
0
5
61.83
3
[(3aR,4S,9aS,9bR)-9-formyl-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate
408.40
1.6
1
7
106.97
5
(3S,3aR,4S,9aS,9bR)-9-Formyl-2,3,3a,4,5,7,9a,9b-octahydro-3,6-dimethyl-2,7-dioxoazuleno[4,5-b]furan-4-yl 4-hydroxybenzeneacetate
410.40
1.7
1
7
106.97
5
(3aS,8aS,9R,9aS)-9-hydroxy-8-(hydroxymethyl)-5-methyl-1-methylidene-4,8a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-2,6-dione
276.28
-0.7
2
5
83.83
1
2-(3-Oxobutan-2-yl)-5,7,16,18-tetraoxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(20),3(11),4(8),9,13,15(19)-hexaen-12-one
352.30
3
0
6
71.06
2
(7S,8S,9R)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-8,9-dihydro-7H-benzo[g][1,3]benzodioxol-6-one
338.40
4.1
0
5
53.99
1
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