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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
8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]oct-1-en-4,6-diyn-3-yl acetate
300.40
4.5
0
3
38.83
11
8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl acetate
304.40
5.1
0
3
38.83
11
8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]octa-4,6-diyn-3-yl acetate
302.40
4.6
0
3
38.83
11
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate
482.40
-1.9
6
12
187.9
7
[(1S,4aR,5S,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate
500.40
-1.8
8
13
215.83
7
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R,5R)-2-hydroxy-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate
486.50
-3.3
8
12
206.6
10
(1R,2S,4S,7S,8R)-3,3-dimethyl-12-methylidenespiro[10-oxatricyclo[6.4.0.02,4]dodecane-7,2'-oxirane]-9-one
248.32
1.7
0
3
38.83
0
(1R,2S,4S,7S,8R,9S)-3,3-dimethyl-12-methylidenespiro[10-oxatricyclo[6.4.0.02,4]dodecane-7,2'-oxirane]-9-ol
250.33
1.4
1
3
41.99
0
(1S,2S,7R,9R,11S,13R,14S,15R,16S,17R)-14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
558.60
-0.8
6
12
184.6
5
[(1S,2S,4S,7R,9R,11S,13S,14R,15S,16S,17S)-4-acetyloxy-15-methoxy-2,14,17-trimethyl-3-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
720.80
2.2
4
15
205.97
9
[(1S,2S,4S,7R,9R,11S,13S,14R,15S,16S,17S)-4,15-dimethoxy-2,14,17-trimethyl-3-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
692.70
2.2
4
14
188.9
8
[(1S,2S,4S,7R,9R,11S,13R,14S,15R,16S,17R)-15-acetyloxy-4,14-dihydroxy-2,14,17-trimethyl-3-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
722.70
0.5
6
16
237.2
8
(3S)-4-acetyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
374.34
-2.1
4
10
151.98
4
(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
438.70
8.1
0
2
34.14
4
(1S,4aS,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-5-one
506.50
-3.9
8
14
225.06
6
(3R,4S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
957.10
1
11
19
312.05
10
(6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-6,14,18-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one
474.70
5.5
3
4
77.76
5
(6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-14,18-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
636.90
3.9
6
9
156.91
8
(6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-6,18-dihydroxy-7,7,12,16-tetramethyl-14-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
606.80
3.9
5
8
136.68
7
(6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-18-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
769.00
2.3
8
13
215.83
10
(6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14,18-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
799.00
2.3
9
14
236.06
11
(6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-18-hydroxy-7,7,12,16-tetramethyl-14-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
931.10
0.7
11
18
294.98
13
(6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,18-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
961.10
0.7
12
19
315.21
14
(3S,5S,8R,9S,10S,13R,14R,17S)-4,4,8,14-tetramethyl-17-[(2R)-6-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
783.00
4
8
13
215.83
11
(3S,5S,8R,9S,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(2R)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
945.10
2.4
11
18
294.98
14
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