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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
(1S,3S,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
570.80
9.9
0
4
68.28
8
(1S,3R,5R,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
570.80
9.9
0
4
68.28
8
1-[(3S,8S,9S,10R,13S,14S,16R,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
800.90
-0.9
8
16
243.52
9
(8Z)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-12-one
308.40
4.2
0
3
35.53
1
Puerarin-4'-O-beta-D-glucopyranoside
578.50
-1.8
9
14
239.97
6
[(1S,2R,3R,5S,7S,9S,10R,11R,12S,14S,15R,16S,17S,22S,23S,24S,25R)-10,25-diacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-14-yl] acetate
644.70
2.1
2
12
175.26
6
[(1S,2R,3R,5S,7S,9S,10R,11R,12S,14S,15R,16S,17S,22S,23S,24S,25R)-10-acetyloxy-3,22,25-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-14-yl] acetate
602.70
1.5
3
11
169.19
4
[(1S,2R,3R,7S,9S,10R,11S,12S,14S,15R,16S,17S,22S,23S,24S,25R)-3,10,25-triacetyloxy-5,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-14-yl] acetate
702.70
1.9
2
14
201.56
8
[(1S,2R,3R,7S,9S,10R,11R,12S,14S,15R,16S,17S,22S,23S,24S,25R)-14,25-diacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-10-yl] 2-methylpropanoate
672.80
3.1
2
12
175.26
7
[(1S,2R,3R,7S,9R,11S,12S,15R,16S,17S,22S,23S,24S,25R)-3,25-diacetyloxy-5,10,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-14-yl] acetate
660.70
1.3
3
13
195.49
6
6-O-alpha-D-glucopyranosyl-beta-D-fructofuranose
342.30
-4.3
8
11
189.53
5
(1S,27S,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone
906.60
1.7
14
25
416.11
0
[(10S,11S,12R,13S,15R)-3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxybenzoate
786.60
1.2
13
22
377.42
6
1-[(2S)-4,7-dihydroxy-6-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
264.27
2.7
2
5
75.99
3
(5Z)-5-[(1S,6R,9R,10R,11R,12S)-6-[(1R)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one
405.50
2.3
1
7
77.46
3
(5Z)-5-[(1S,6R,9R,10R,11R,12S)-6-[(1R)-1-hydroxypropyl]-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one
421.50
2.3
1
7
97.28
3
2-[(2R,4aS,6S,8R,8aR)-8-hydroxy-4a,8-dimethyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
430.50
0.4
6
9
156.91
5
(19R,20R)-20-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione
934.60
0.7
15
26
444.18
1
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10S,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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
959.10
1.2
12
19
315.21
9
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10S,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
1091.20
-0.3
14
23
374.13
11
(1S,5R,8R)-8-[(3S)-3-hydroxybutyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
226.31
0.9
1
3
46.53
3
(4aR,5S,7aS)-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol
170.21
-1
2
3
49.69
1
Gal(b1-3)Gal(b1-3)Gal(b1-3)Gal(b1-4)b-Glc
828.70
-9.5
17
26
426.98
13
Gal(b1-3)Gal(b1-3)Gal(b1-3)Gal(b1-3)Gal(b1-4)b-Glc
990.90
-11.1
20
31
506.13
16
trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside
428.40
-0.7
5
10
155.14
10
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