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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
[(1R,2R,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] (3S)-3-hydroxybutanoate
411.40
-1.3
6
10
175.01
4
[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
510.50
-0.2
7
12
195.6
7
(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
418.40
-1.1
5
11
172.21
6
(2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
828.70
2
9
21
328.1
13
Neoisoastilbin
450.40
0.4
7
11
186.37
3
(E)-1,7-diphenylhept-1-en-3-one
264.40
4.8
0
1
17.07
7
Apo-11-zeaxanthinal
234.33
2.6
1
2
37.3
3
[(5R,6S,8S,9Z)-8-methoxy-3,6,10-trimethyl-4-oxo-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-5-yl] acetate
320.40
2.7
0
5
65.74
3
(1R,2R,4S,7S,8S,11R,12R,18S,20S)-7-(furan-3-yl)-18,20-dihydroxy-20-methoxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,19-trione
516.50
1.6
2
10
145.03
2
[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
502.80
7.5
2
4
66.76
6
(3R)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
356.40
4.1
4
6
107.22
3
3-Cyclohexene-1-carboxaldehyde, 2,4,6-trimethyl-
152.23
1.9
0
1
17.07
1
Bismurrayafoline E
725.00
14
4
4
90.5
13
(1S,2S,5S,6S,7S,8R,10R,13R)-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecane-2,5,7,10,13-pentol
316.35
-2
5
7
119.61
0
(1S,2R,4S,7S,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
264.32
1.7
0
4
51.36
0
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
478.40
0.7
7
12
199.51
5
(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
973.10
0.9
12
20
332.28
10
(3S,4S)-4-[3-carboxy-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl]oxy-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
670.50
-1.4
11
20
344.8
11
(3S,4S)-4-[(2S)-3-carboxy-1-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
670.50
-2
11
20
344.8
11
(3S,4S)-4-[3-carboxy-1-oxo-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methoxy]propan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
670.50
-2
11
20
344.8
11
Pinol
152.23
1.7
0
1
9.23
0
[(5R,7R,8R,9R,10R,12S,13S,14S,17S)-12-hydroxy-17-[(3R)-2-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
680.80
5.5
3
10
148.82
9
[(5R,7R,8R,9R,10R,13S,17S)-17-[(3R)-5-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
484.70
5.8
0
5
61.83
5
(3R,4S)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2H-1,3-benzodioxole-5-carbonyl)oxolan-2-one
368.30
3.3
0
7
80.29
4
(2R,3R,4S,5S,6R)-2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
360.36
-1.1
6
9
149.07
7
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