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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,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
450.40
0
7
11
186.37
4
luzonoid D
462.50
1.2
4
9
142.75
10
(1R,3aS,5aR,5bR,8R,11aR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
470.70
7.2
2
4
74.6
3
NCGC00169714-02_C30H48O5_(2alpha,3alpha,5xi,9xi,18xi)-2,3,19-Trihydroxyurs-12-en-28-oic acid
488.70
5
4
5
97.99
1
2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]phenol
218.33
5.1
1
1
20.23
4
3-[[(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]oxy]-3-oxopropanoic acid
528.80
7.8
2
5
83.83
4
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
538.50
-1
7
13
204.83
10
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
538.50
-0.4
7
12
203.44
8
theograndin I
542.40
0.4
7
15
259.1
6
Guangsangon M
610.60
4.9
7
10
184.98
5
Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside)
627.50
10
14
258.36
8
(3S,4S,4aS,5R,6R,6aS,7R,11aS,11bR)-6-acetyloxy-3,5-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
630.70
5.9
2
10
149.57
9
4-Aminobenzaldehyde
121.14
0.8
1
2
43.09
1
(2R,3R,4R,5R,6S)-2-[(2R)-4-[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol
756.90
1
9
14
228.22
9
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-17-[(E,2R)-2-hydroxy-6-methoxy-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]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
799.00
3.4
8
13
207.99
10
Sapinmusaponin B
801.00
2.4
10
14
239.22
9
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-5-hydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
841.00
0.5
8
16
235.68
6
(4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-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
971.10
0.7
5
20
247.44
12
1-(2-Hydroxy-6-methylphenyl)ethanone
150.17
2.2
1
2
37.3
1
(-)-Pinidinone
155.24
0.8
1
2
29.1
2
Methyl isovalerate
116.16
1.8
0
2
26.3
3
4-epi-Eremophilene
204.35
5.2
0
0
0
1
(10bS)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
219.24
0.6
2
3
60.77
0
6-methoxy-3-(1,3-thiazol-2-yl)-1H-indole
230.29
2.7
1
3
66.15
2
(3S,3aS,6S,7S,7aS)-6-Ethenylhexahydro-3,6-dimethyl-7-(1-methylethenyl)-2(3H)-benzofuranone
234.33
4.4
0
2
26.3
2
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