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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
[(4R,4aS,7R,10aR,11bR)-7-acetyloxy-4,8,11b-trimethyl-9-oxo-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl]methyl acetate
416.50
3
0
6
78.9
5
2,7-Dihydroxynaphthalene
160.17
2.3
2
2
40.46
0
(1R,2R,4aR,6S,8aS)-1-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol
460.70
7.3
3
3
60.69
10
luzonoid A
462.50
1.2
4
9
142.75
10
luzonoid B
462.50
1.2
4
9
142.75
10
(1S,4R,5R,6S)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-4-pentyl-6-(piperidine-1-carbonyl)cyclohex-2-ene-1-carboxamide
482.70
6.1
1
4
67.87
9
Dibothrioclinin I
484.50
5
0
6
78.88
0
tanariflavanone C
508.60
6.7
5
7
127.45
9
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl benzoate
536.50
-0.2
6
12
184.6
11
oboflavanone B
554.60
6.3
1
7
91.29
9
(-)-Epicatechin-(4alpha->8)-(-)-epicatechin
578.50
2.4
10
12
220.76
3
Murisolin
580.90
10.3
3
6
96.22
26
5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
594.50
-1.9
9
15
249.2
7
[(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] 3-(3,4-dihydroxyphenyl)propanoate
606.90
9.3
3
5
86.99
5
Albibrissinoside B
614.50
-0.6
7
16
232.52
12
Epimeredinoside A
652.60
0.1
7
15
223.29
13
(2R,3R,4R,5R,6S)-2-[[(1R,3R,5S,8S,9S,10S,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol
726.90
3.2
8
12
198.76
8
Toluene
92.14
2.7
0
0
0
0
(4S,5R,7R,8R,13R,16R,19R,22S)-7,22-dihydroxy-8-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
987.10
-0.4
6
21
267.67
12
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-benzoyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
1135.30
4
11
22
347.58
15
2-C-methyl-D-erythritol
136.15
-2.2
4
4
80.92
3
(E)-3-methylsulfonylprop-2-en-1-ol
136.17
-0.9
1
3
62.75
2
Naphthalen-2(1H)-one
144.17
1.9
0
1
17.07
0
3-Deuterioquinoline-4-carboxylic acid
174.17
0.5
1
3
50.19
1
(4aR,6R,7R,7aR)-6-hydroxy-7-(hydroxymethyl)-4-methylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
198.22
-0.2
2
4
66.76
1
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