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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
Cholest-5-en-3-ol
386.70
8.7
1
1
20.23
5
Apocynoside II
402.40
-2.3
6
9
156.91
6
2-[(2R,4aR,8aS)-4a,8-dimethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
412.50
0.7
5
8
136.68
5
(2S,4aS,4bR,7S,8S,8aR,10aR)-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2,5'-diol
412.60
6.8
2
3
49.69
0
[(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(E)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate
424.60
5.9
1
4
63.6
8
20S,21-epoxy-resibufogenin formate
428.50
4.1
0
6
77.66
3
(1S,4aS,5S,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
432.40
-3.2
6
12
192.44
7
Riboflavin cyclic-4',5'-phosphate
438.30
-1.6
4
9
186.67
4
2-[(1R,2R,4aR,4bS,6aR,10aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-(2-methyl-1-oxopropan-2-yl)-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]acetic acid
456.70
8
1
3
54.37
4
[(E)-2-[(1S,2S,7R)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(methoxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
462.60
3
1
7
99.13
12
methyl (2S)-2-[[(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbonyl]amino]-2-phenylacetate
467.60
5.5
2
4
75.63
9
N-Isobutyroylbuxahyrcanine
472.70
5.9
2
3
52.57
4
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
480.60
0.9
6
7
138.45
5
coumaroyl(-6)Fruf(b2-1a)Glc
488.40
-1.9
8
13
215.83
9
(2R,3R,4S,5S,6R)-2-[(E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
520.50
0.3
6
11
167.53
9
1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-[(4S)-4,5-dihydroxy-4-methylpentyl]-2-hydroxybutanedioate
561.60
-0.2
3
11
144.22
12
Cis-Annomontacin
624.90
9.5
4
7
116.45
28
3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
756.70
-2.5
12
20
328.35
10
Citrusin VI
795.00
3.3
6
8
215.22
8
cyclo[Gly-Tyr-Val-Tyr-Pro-Pro-Val-Pro]
873.00
2.9
7
10
246.89
6
rotundifolioside H
913.10
1
10
17
266.91
8
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8R,8aS,11R,12S,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
929.10
1.9
11
17
277.91
8
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
1233.30
-0.5
14
27
426.73
17
(3S)-3-aminopyrrolidine-3-carboxylic acid
130.15
-3.8
3
4
75.35
1
Spermine
202.34
-1.1
4
4
76.1
11
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