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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
(2E,6R,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-oxododeca-2,7,9-trienamide
295.37
0.5
3
4
86.63
9
(2E)-2-[(4aS,5R,7R,8R,8aS)-5-acetyloxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetic acid
364.50
4.5
1
5
72.83
3
CID 101357919
378.50
4.1
0
5
61.83
2
(1S,5S,6S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-3-en-2-one
306.31
0.7
2
6
85.22
4
(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,4S,5S)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
787.00
2.4
9
14
228.22
7
(3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-1,2-dihydroxy-6-methylhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
917.10
0.4
10
18
283.98
13
(3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
885.10
2
9
16
254.52
12
(3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
1077.30
0.3
13
22
353.9
16
Hederacolchiside E
1367.50
-2.3
17
30
471.74
16
(1I(2),3I(2),24S,25R)-3,24-Dihydroxyspirost-5-en-1-yl 2-O-(6-deoxy-I+/--L-mannopyranosyl)-I+/--L-arabinopyranoside
724.90
1.1
7
13
196.99
4
methyl (Z)-2-[(2R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
368.50
3.4
1
4
54.56
5
7-hydroxy-3-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
432.40
0.3
6
10
170.05
4
(5R,7R)-5-[(S)-furan-3-yl(hydroxy)methyl]-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid
488.50
1
2
9
135.8
3
(1R,7aR,9S,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid
532.60
1.8
2
10
152.87
5
(8S,9S,10R,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-dihydroxy-6-methylheptan-2-yl]-16-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
726.90
1.3
8
13
215.83
11
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R)-2-[[(8S,9S,10R,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
768.90
1.3
7
14
221.9
13
(8S,9S,10R,11R,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-dihydroxy-6-methylheptan-2-yl]-16-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
742.90
-0.1
9
14
236.06
11
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
891.00
-0.8
12
18
298.14
14
(2R,3R,4S,5S,6R)-2-[(2S,6S)-6-[(2R,3R,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-2-methylheptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
1245.40
-3.7
19
29
476.67
21
(3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one
242.31
0.2
3
4
77.76
3
[(1S,2R,4S,7S,8S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
558.60
3.5
0
10
130.87
5
[(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-10,13-diacetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
616.70
2.9
0
12
157.17
7
1,1-Diethoxyoctane
202.33
4.2
0
2
18.46
10
(2R,3S,4R,6Ar,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
518.70
4.2
5
7
135.29
2
(1S,2R,4R,9R,10S,12R,18S)-2,12,18-trihydroxy-5,5,9-trimethyl-14,19-dioxapentacyclo[10.6.1.01,10.04,9.013,17]nonadec-13(17)-en-15-one
364.40
0.9
3
6
96.22
0
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