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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
18-Hydroxyaylthonic acid
282.37
1.6
3
4
77.76
3
18-Oxo-aylthonic acid
280.36
2.2
2
4
74.6
3
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
656.80
2
6
12
184.6
11
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
614.80
2
7
11
178.53
9
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
578.50
2.6
6
12
196.35
8
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(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]oxychromen-4-one
670.60
-1.5
10
18
287.89
9
(E)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]prop-2-enoic acid
356.30
2.3
5
8
148.43
3
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
578.50
2.6
6
12
196.35
8
Parellin
362.80
4.3
1
6
82.06
2
(13Z,21R)-2-oxatricyclo[20.2.2.13,7]heptacosa-1(24),3(27),4,6,13,22,25-heptaene-5,21,24,25-tetrol
426.50
6.9
4
5
90.15
0
5-[(Z)-14-(3-hydroxy-5-methoxy-phenyl)tetradec-6-enyl]benzene-1,3-diol
426.60
8.6
3
4
69.92
15
(R)-1'-Hydroxyrobustol
428.60
7.7
4
5
90.15
0
Bisgravillol
428.60
9.5
3
4
69.92
16
(13Z)-tricyclo[20.2.2.02,7]hexacosa-1(24),2(7),3,5,13,22,25-heptaene-3,5,24,25-tetrol
410.50
8.1
4
4
80.92
0
20-Hydroxypregn-4-en-3-one
316.50
4.2
1
2
37.3
1
methyl (9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
811.00
3.7
3
12
154.1
10
1,7-Dihydroxy-ginkgolide A
440.40
-1.4
4
11
169.05
1
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6Z,7S,8R,9S,12S,13R,16S)-7-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
1047.20
-1.8
13
22
346.06
13
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6Z,7S,8R,9S,12S,13R,16S)-7-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
1193.30
-2.9
15
26
404.98
15
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6Z,7S,8R,9S,12S,13R,16S)-7-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
901.00
-0.2
11
18
287.14
11
(3S,8S,9S,10R,13S,14S,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-17-[(2S)-7-hydroxy-6-(hydroxymethyl)-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
901.00
-1.8
10
18
291.82
14
(3R,4R,4aS,6aR,6aS,6bR,8aR,10R,12aS)-3,4,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
486.70
5.4
4
5
97.99
1
(4aR,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-4a-carboxylic acid
468.70
5.5
2
4
74.6
1
[(1S,3S,6S,11S,12S,15S,16R)-15-acetyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] acetate
398.60
5.5
0
3
43.37
3
[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-6-hydroxy-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
502.80
7.7
2
4
66.76
7
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