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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
methyl (1R,4S,4aS,5R,7R,8S,9R,10aR)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
422.50
0.9
3
7
113.29
5
L-selenomethionine
196.12
2
3
63.32
4
(24s)-24-Hydroxystigmast-4-en-3-one
428.70
7.7
1
2
37.3
6
4-Oxo-4-[(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)oxy]butanoic acid
384.40
2.5
1
8
100.52
5
(3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
440.70
8.1
1
2
37.3
5
5-hydroxy-7-methoxy-2-phenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
446.40
1.2
5
10
159.05
5
(2R,3R,4S,5S,6R)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
446.50
-2.1
6
10
158.3
6
(3S,5S)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
548.70
0.8
3
9
131.75
5
(1S,3R,8R,11S,12S,15R,16R)-15-[(2S,3S,4S)-3,4-dihydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
456.70
7.2
2
3
57.53
4
(2R,3R,4S,5S,6R)-2-[(3S,5S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
458.50
2
6
9
149.07
13
Schleicherastatin 2
460.70
7.4
2
3
49.69
7
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(1S,2R,4S,5S)-5-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol
464.50
-2
7
11
178.53
6
25-O-acetylvulgaroside
478.60
3.8
3
7
113.29
6
3,14-Dihydroxycarda-5,20(22)-dienolide
372.50
2.5
2
4
66.76
1
[(1R,2R,3R,4S,6R,7S,9R,10S,11S,13S)-2,6-diacetyloxy-3,7-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
492.60
1.6
2
9
136.43
6
Deacetylnimbin
498.60
1.7
1
8
112.27
6
methyl (1R,3R,4R,7S,8S,11R,12S,13S,15S,16S,18R)-13-hydroxy-3,7,12-trimethyl-4-[(2R)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.03,7.08,18.011,16.016,18]nonadecane-12-carboxylate
498.70
8.4
1
4
55.76
7
(5R,5aR,6aS,6bS,10aR,11R,12aS,12bS,12cS)-10a-chloro-5a,11-dihydroxy-3,3',4',6b,12c-pentamethylspiro[2,6,6a,10,11,12,12a,12b-octahydro-1H-benzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione
501.00
2.6
2
6
100.9
0
(1S,2R,5S,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6-hydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
504.70
3.2
2
7
105.59
3
(1S,7aS,11aS)-5-hydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,7a,9,10,11-hexahydro-1H-naphtho[1,2-e][2]benzofuran-3-one
508.60
2.5
6
10
166.14
4
3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
520.70
2.1
4
8
125.68
3
Methyl (2S)-2-[(1S,2R,5S,6S,10S,12S,13S,15S,16R,18S,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate
516.50
0.1
3
10
156.03
4
(4S)-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
518.60
-2.3
7
12
195.6
8
cypellocarpin B
538.50
0.5
6
12
192.44
7
methyl (1R,3aS,4S,5R,8S,9aR)-8-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-hydroxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate
540.70
4.8
1
7
106.97
5
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