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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
3-Methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
330.29
-1.5
5
9
145.91
5
4-(beta-D-Glucopyranosyloxy)-3-methoxybenzoic acid
330.29
-1.5
5
9
145.91
5
3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
332.26
-1.7
7
10
177.14
4
4-Hydroxybenzoyl glucose
300.26
-0.8
5
8
136.68
4
Benzoic acid + 1O, 1MeO, O-Hex
330.29
-0.7
5
9
145.91
5
1-O-vanilloyl-beta-D-glucose
330.29
-0.7
5
9
145.91
5
Erigeside C
360.31
-0.8
5
10
155.14
6
10-[(3,4-Dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
827.00
0.8
9
16
262.36
9
3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
624.50
-0.6
9
16
258.43
8
(2R,3S,3aR)-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
340.40
3.8
0
5
53.99
4
Gravelliferone
298.40
5.4
1
3
50.44
4
7-(1,1-Dimethylallyl)-2,2-dimethyl-pyrano[3,2-g]chromen-8-one
296.40
4.8
0
3
39.44
2
Nepetalactam
165.23
1.3
1
1
29.1
0
US20230312476, Example 3
165.23
1.3
1
1
29.1
0
2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam
331.40
4
0
3
46.61
1
(4aS,7S,7aR)-2-[(3R,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-1-one
331.40
4
0
3
46.61
1
4-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
402.40
2.6
1
7
75.61
6
3,5,7,4'-Tetrahydroxy-8-C-(3-methylsuccinoyl)flavone
400.30
2.8
5
9
165.5
5
2-(2,5-Dimethoxyphenyl)-3,5,7,8-tetramethoxychromen-4-one
402.40
3.2
0
8
85.59
7
2-Hydroxy-1,2,3-propanetricarboxylic Acid 1-Butyl Ester
248.23
-0.1
3
7
121.13
9
Dihydrocoriandrin
232.23
2.6
0
4
48.67
1
(7S)-4-methoxy-7-methyl-7,8-dihydrofuro[2,3-g]isochromen-5-one
232.23
2.6
0
4
48.67
1
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
494.40
0.3
8
13
219.74
5
3-[(1S,3R,5S,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one
534.60
1.3
4
9
134.91
1
2,3,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
404.50
0.3
3
6
104.06
2
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