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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-Butenoic acid, 2-methyl-, (3S,3aR,4S,6S,9bS)-2,3,3a,5,6,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-2-oxo-4H-cyclohepta[2,1-b:3,4-ca(2)]difuran-4-yl ester, (2Z)-
348.40
2.3
1
6
85.97
3
[(2S,5S,6R,7S,9S)-9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.02,6]trideca-1(13),10-dien-7-yl] (E)-2-methylbut-2-enoate
348.40
2.3
1
6
85.97
3
(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5E)-5-hydroxyimino-6-methylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
443.70
8.2
2
3
52.82
5
1-Hydroxy-8-methyl-13-methylidene-3-propan-2-yltricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-2-one
296.40
4.2
1
2
37.3
1
(4aR,5R,7R,8aR)-1,7-dimethyl-5-[(1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
278.40
1.7
0
2
29.31
2
(1S,2S,3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-ol
222.37
4.8
1
1
20.23
3
Persenone A, (S)-
378.50
5.8
1
4
63.6
18
(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-(acetyloxymethyl)-11-methoxycarbonyl-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
1561.70
3.1
12
34
500.7
29
(2R,3R,4S,5S,6R)-2-[[(1S,4R,6S,8R,10R,13R,14R)-4,14-dihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
482.60
0.7
6
8
139.84
3
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,6S,10R,13R,14R)-14-hydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadeca-2,4(8)-dienyl]oxy]oxane-3,4,5-triol
462.60
1.2
5
7
119.61
3
(1R,3R,6S,8R,10R,13R,14R)-3,6-dihydroxy-5,5,14-trimethyl-9-methylidene-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.03,8]hexadecan-4-one
496.60
-0.2
6
9
156.91
3
(1R,3R,6S,8S,10R,13R,14R)-6-hydroxy-5,5,14-trimethyl-9-methylidene-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.03,8]hexadecan-4-one
480.60
0.6
5
8
136.68
3
(1S,2R,5R,7S,10R,11R,15S,18R,20S,21S)-7-hydroxy-1,2,6,6,10,17,17-heptamethyl-19-oxahexacyclo[12.9.0.02,11.05,10.015,21.018,20]tricos-13-ene-21-carboxylic acid
470.70
6.2
2
4
70.06
1
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
638.80
2.8
4
10
136.3
7
(2R,3S,4S,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-ol
608.80
3.2
4
9
127.07
6
[(3R,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
304.34
1.2
0
5
69.67
2
[(1R,2R,3R,5S,8R,9R,10R)-10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(dimethylamino)-3-phenylpropanoate
567.70
3.3
2
8
113.37
8
[(1S,2S,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(dimethylamino)-3-phenylpropanoate
667.80
3.4
1
11
145.74
12
[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate
859.40
22.5
0
6
78.9
52
(5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
488.70
4.7
3
5
86.99
3
(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
490.70
4.2
4
5
97.99
6
methyl (2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
540.50
0
6
13
201.67
12
[(2S,6R)-6-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptyl] acetate
488.70
6.4
2
5
83.83
8
(1R,2R,5S,8S,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
510.50
-1.4
6
11
183.21
4
[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
756.70
-1.7
11
19
304.21
14
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