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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
[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(6S)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2,6-dimethyloct-7-enoyl]oxy-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
1998.20
-1.7
23
44
682.64
36
5-[(1S,2R)-1-hydroxy-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-2,3-dimethoxyphenol
374.40
3.7
2
6
77.38
8
(3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one
334.40
2.3
2
4
74.6
4
[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-2-[(1R)-2-methoxy-2-oxo-1-propanoyloxyethyl]-1,3,7-trimethyl-10-oxo-15-propanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-19-yl] (E)-2-methylbut-2-enoate
694.80
5
0
12
153.87
13
[(1R,3aR,3bR,4R,5aR,10aR,10bR,11R,12aS)-1-(furan-3-yl)-4-hydroxy-3b,6,6,10a,12a-pentamethyl-3,8-dioxo-2,3a,4,5,5a,10b,11,12-octahydro-1H-indeno[5,4-g][2]benzoxepin-11-yl] acetate
484.60
3.4
1
7
103.04
3
2-[6-Carboxy-4-(5-carboxy-2,3-dihydroxyphenoxy)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
506.30
1.1
10
15
271.97
7
(1S,2S,3S,5S,9S)-2-hydroxy-4,15-dioxa-8-azapentacyclo[7.6.1.01,12.02,8.03,5]hexadeca-10,12-dien-14-one
247.25
-0.6
1
5
62.3
0
1-[(4-Hydroxyphenyl)methyl]-4,7-dimethoxyphenanthren-2-ol
360.40
5.6
2
4
58.92
4
[(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate
342.40
1.8
0
7
88.13
10
(1S,2R,4aS,6aR,6aR,6bR,7S,8aR,10R,11R,12aS,13R,14bS)-7,10,11-trihydroxy-13-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
518.70
4.5
4
6
107.22
2
(E)-4-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]but-3-enoic acid
282.29
3.4
3
4
77.76
4
(1S,2S,4S,9S)-4-methoxy-8,13-dioxa-7-azatetracyclo[7.4.3.01,10.02,7]hexadeca-10,15-dien-12-one
263.29
0.6
0
5
48
1
(3R,5R,8R,9S,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
428.70
10.4
1
1
20.23
5
[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(6S)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2,6-dimethyloct-7-enoyl]oxy-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
2144.30
-2.7
25
48
741.56
39
(1R,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
312.40
0.3
1
4
63.6
0
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[[(1R,2S)-2-methyl-5-oxocyclopentyl]methyl]-6-oxoheptan-2-yl]oxyoxan-3-yl] (E)-3-phenylprop-2-enoate
546.60
2.5
3
9
139.59
13
(2E)-2-[(1R,3S,5R,6S,10R)-6-hydroxy-3-[(1E,3E)-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-methylbuta-1,3-dienyl]-10-(3-hydroxypropyl)-1-methoxy-6-methyl-2-oxaspiro[4.5]decan-9-ylidene]propanal
516.70
3.8
3
6
96.22
9
5-Hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one
240.29
1.7
1
4
63.6
4
(11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptadecanoic acid
1227.30
-3.9
18
31
491.97
31
(7aS)-7a-pyridin-2-yl-6,7-dihydro-1-benzofuran-2-one
213.23
1.4
0
3
39.19
1
(1R,2S,8R,12R,13S,15R,17R,18S)-17-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]-2,7,7,12,18-pentamethyl-6,11,14-trioxapentacyclo[10.8.0.02,8.013,15.013,18]icos-3-ene-5,10-dione
486.60
2.9
0
8
100.66
2
(E)-1-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-4-(3-methylbut-2-enyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-6-yl]-3-phenylprop-2-en-1-one
458.60
7.5
2
4
66.76
5
(E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
472.70
7.1
3
4
77.76
5
[(1R,2R,3R,4S,7R,8R,15S,17S,19S)-2-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-8-(furan-3-yl)-15-hydroxy-1,3,7-trimethyl-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-19-yl] (E)-2-methylbut-2-enoate
624.70
3.5
1
11
147.8
9
(3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
602.70
-0.4
6
13
209.51
12
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