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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
7-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
594.50
-0.4
9
15
249.2
6
(1S,4aS,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
302.50
5.7
1
2
37.3
4
quercetin 3-O-sophoroside-7-O-rhamnoside
772.70
-2.5
13
21
348.58
9
(1R,3R,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
375.50
3.9
0
5
55.84
2
[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-(4-hydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
452.40
-0.1
7
12
203.44
7
[(1R,2S,3R,6S,7R,8R,9R,13R,14S,15R,18S,19R,22S)-3,8,18-triacetyloxy-22-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,19-dihydroxy-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate
860.80
0.4
2
20
265.39
15
[(1R,2S,3R,6S,7S,8R,9R,13R,14S,15R,18S,19R,22S)-3,18-diacetyloxy-22-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-8,15,19-trihydroxy-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate
818.80
-0.2
3
19
259.32
13
methyl (2S)-2-acetyloxy-2-[(1S,2R,5R,6R,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
688.70
2.3
1
14
191.17
12
methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
630.70
2.3
1
12
164.87
10
methyl 2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-4,12,14-triacetyloxy-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
646.70
1.3
2
13
185.1
10
methyl (2S)-2-hydroxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-4,12,14,17-tetraacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
704.70
1.3
2
15
211.4
12
methyl (2S)-2-acetyloxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-4,11-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
704.70
1.3
2
15
211.4
12
methyl 2-[(6R,7R,10R,11S,12S,14R,15R,18R)-14,18-diacetyloxy-6-(furan-3-yl)-16-hydroxy-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-12-yl]acetate
586.60
2.1
1
11
147.8
8
[(6R,7R,10R,11S,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] (E)-2-methylbut-2-enoate
626.70
3.3
1
11
147.8
9
[(R)-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]-[(4S,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl]methyl] (E)-2-methylbut-2-enoate
582.60
3
1
10
146.41
9
methyl (2S)-2-acetyloxy-2-[(1R,2R,6S,7S,8S,10S,12S,14S,15R,16S,17R,18R,19R,20R)-8,18,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetate
744.70
1.9
0
16
198.63
12
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
957.10
2.2
11
19
312.05
10
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (Z)-2-methylbut-2-enoate
496.50
3.8
0
9
98.75
7
Menadiol
174.20
2.8
2
2
40.46
0
11-[(E)-2-[(1S,5R)-5-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-1,3-dimethylcyclohex-3-en-1-yl]ethenyl]-1,3,8,10-tetrahydroxy-5-propan-2-ylidene-6H-benzo[c]xanthen-7-one
838.90
10.2
8
12
222.26
6
(1R,3'S,4R,6R,7R,17R)-7-hydroxy-3',6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione
351.40
0.3
1
7
88.6
0
(4aR,5S,6R,8aS)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
332.40
4.4
1
4
63.6
4
[(3aR,4S,6aR,8S,9S,9aR,9bR)-8-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
348.40
1.4
2
6
93.06
4
methyl (1R,12S,19R)-12-[(1R)-1-(7-methoxy-1,3-benzodioxole-5-carbonyl)oxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
532.60
4.4
1
9
95.56
7
Crobarbatine
295.33
-0.1
1
6
76.07
0
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