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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)-2-(dimethylamino)-N-[(2S,3S)-1-[(13S,16Z)-19-methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.03,7.09,13]docosa-1(22),16,18,20-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylpropanamide
645.80
4.3
2
7
120.52
9
(1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
646.70
2.1
5
13
214.73
10
methyl (10R,28R,29R)-10,28-diethyl-2-oxa-6,14,24,37-tetrazaundecacyclo[26.9.2.110,14.01,30.03,20.05,18.07,17.022,30.024,29.031,36.017,40]tetraconta-3,5(18),7,11,19,31,33,35-octaene-38-carboxylate
644.80
6.9
2
7
66.07
4
[(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
648.60
0.3
6
15
224.04
9
I(2)-D-Glucopyranoside, 3,4,5-trimethoxyphenyl, 2,6-bis(3,4,5-trihydroxybenzoate)
650.50
1.5
8
17
260.59
12
Macrocalyxoformin A
346.40
1.6
1
5
64.99
0
(1R,4R,7R,8R,9S,10S,12S)-4,7,8-trihydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-en-3-one
332.40
1
3
4
77.76
0
5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[(2E,8E)-10-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-3,8-dimethyldeca-2,8-dienyl]benzene-1,3-diol
650.80
10
8
8
161.84
13
(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
650.80
3.7
7
10
177.14
5
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
652.50
-0.3
9
18
292.57
8
Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside
652.60
-0.9
9
17
275.5
8
(1S,2R,6S,7R,9R,11R,12R,13S,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,12,13,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
518.60
-0.3
5
9
157.05
2
(1S,2R,6S,7R,9R,11R,12R,13S,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,12,15-trihydroxy-13-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
534.60
0.2
4
9
146.05
3
(2R)-2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
552.70
-0.8
6
10
173.98
3
(1S,2R,6S,7S,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
518.60
1.2
3
8
125.82
3
(1S,2R,7S,9R,11R,12R,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-3-one
470.60
2.1
2
6
96.36
2
(2R)-2-[(1S)-1-[(4S,5R,6R,8R,9S,10R,13S,14R,16S,17R)-4,5,6,14,16,17-hexahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
536.60
-0.8
7
10
184.98
2
(1S,2R,5R,7S,9R,11R,12R,14S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12,14,15-trihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
534.60
0.7
4
9
146.05
3
(1S,3R,7R,9R,10S,13S,15S,17R,18S,21S,22R,23R,25S,29R)-13,22,23-trihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone
592.60
-2.1
4
13
195.35
1
(1S,3R,7R,9R,10S,13R,15S,17R,18S,21S,22R,23R,25S,29R)-22,23-dihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone
576.60
-1.3
3
12
175.12
1
(E)-4-[(1R,3S,4aR,5R,8aS)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one
292.40
2.3
2
3
57.53
3
(7R)-6'-methylspiro[6H-cyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-one
351.40
3
0
6
57.23
0
(2S,3R,4S,5S,6R)-2-[2-[1-hydroxy-3-(3-hydroxy-5-methoxyphenyl)propan-2-yl]-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
522.50
0.4
7
11
178.53
11
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
1287.40
1.6
14
27
426.73
17
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
1217.30
0.4
13
26
406.5
16
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