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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
2-[3,4-dihydroxy-2-[[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]methyl]phenyl]-5,7-dihydroxy-3-methoxychromen-4-one
452.50
5.3
4
7
120.36
4
methyl (1R,10S,12R,13R,15S,20S)-10-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-15-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraene-10-carboxylate
806.90
4.1
1
13
142.97
10
(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
452.50
5.9
2
6
85.22
8
(2S,3S)-trans-delta-viniferin
454.50
5.4
5
6
110.38
4
5-hydroxy-3-(3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
446.40
1.2
5
10
159.05
5
(4aR,5R,6aS,6aS,6bR,9R,10R,11S,12aR)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,10,11,12,13,14-dodecahydropicene-4a-carboxylic acid
502.70
4.2
5
6
118.22
2
(1S,2R,4S,7E,11S,19R)-15,17-dihydroxy-3,3,7,11-tetramethyl-19-(2-methylpropyl)-12-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-7,13,15,17-tetraene-14,16-dicarbaldehyde
454.60
6.9
2
5
83.83
4
(4S,6R,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-ene
398.60
5.6
0
0
0
0
(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
779.00
4.5
7
13
212.67
6
methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
568.50
-0.8
7
14
221.9
9
(2Z)-2-[(1R,4S)-1,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ylidene]acetic acid
196.24
1.2
1
3
46.53
1
methyl (2S)-3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate
226.23
0.7
2
5
75.99
5
[(1S,2S,3S,4R,4aR,5S,7R,8S,8aR)-8-[(3aS,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-3-hydroxy-7,8-dimethyl-1-[(E)-2-methylbut-2-enoxy]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
592.70
2.6
1
11
139.35
11
(5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
458.70
6.4
2
3
57.53
5
(2S)-6-methyl-2-[(5S,8R,9R,10S,13R,14R,17S)-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]hept-5-en-2-ol
428.70
10.1
1
1
20.23
4
(5S,8R,9R,10S,13S,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
302.50
8.7
0
0
0
0
(2R,5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-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]oxolan-2-ol
402.70
8.3
1
2
29.46
1
2-[(2R,5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-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]oxolan-2-yl]propan-2-ol
444.70
8.8
1
2
29.46
2
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
799.00
1.1
9
14
228.22
7
[(2R,3R,4R,5R,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate
841.00
1.7
8
15
234.29
9
[(2R,3S,4R,5R,6R)-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
841.00
1.7
8
15
234.29
9
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
666.80
2.5
8
11
197.37
5
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-oxobutyl)-2,3-dihydrochromen-4-one
374.30
1.4
5
8
144.52
4
Euscapholide
156.18
0.9
1
3
46.53
2
(2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one
318.32
-0.7
4
8
125.68
5
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