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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
(8S,9R,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-ol
416.50
4
1
7
75.61
4
(3S,5S,8R,9S,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
915.10
2.5
10
17
274.75
13
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
957.10
1.4
11
19
312.05
10
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
957.10
1.4
11
19
312.05
10
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,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]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
973.10
0.9
12
20
332.28
11
(1R,2S,4R,5R,10R,11R,14R,15R,18R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,5-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
470.60
3.2
2
6
96.36
2
(2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
470.60
2.6
3
6
104.06
2
(1R,2R,4R,6S,7S,9S,10S,11R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,9-dihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadeca-13,16-dien-12-one
468.60
2.5
2
6
96.36
2
(2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14R,17S)-8-hydroxy-13-(hydroxymethyl)-10-methyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
470.60
2.1
3
6
104.06
3
(2R)-2-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13R,14S,17S)-7-hydroxy-13-(hydroxymethyl)-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
486.60
1.9
4
7
124.29
4
Momordicilin
540.90
9.9
1
3
46.53
5
(-)-Momordenol
426.70
7.3
1
2
37.3
6
(3I(2),16I+/-)-3-[(6-O-I+/--L-Arabinopyranosyl-I(2)-D-glucopyranosyl)oxy]-16-hydroxyolean-12-en-28-oic acid
767.00
3.2
8
13
215.83
6
(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
899.10
1.7
10
17
274.75
8
Cohibin B
548.90
12.8
2
4
66.76
28
[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate
746.70
-3.2
12
20
324.44
13
(6R)-6-[[4-[5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]phenyl]methyl]-4-methoxy-7-methyl-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline
682.80
6.8
0
10
80.32
11
Acetylsalvipisone
354.40
5.4
0
4
60.44
7
(1R,2R,3R,4R,6R,7R,8S,9R,12R,13R,16S,18R)-16-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,2,7,13,17,17-hexamethyl-6-(3-methylbut-2-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-3,4,7-triol
961.10
1.4
12
19
307.37
10
(1R,2R,3R,4R,6R,7R,8S,9R,12R,13R,16S,18R)-16-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,2,7,13,17,17-hexamethyl-6-(3-methylbut-2-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-3,4,7-triol
961.10
1.4
12
19
307.37
10
(3I(2),16I+/-)-16-Hydroxy-3-[(O-I+/--L-arabinopyranosyl-(1a2)-O-I+/--L-arabinopyranosyl-(1a6)-I(2)-D-glucopyranosyl)oxy]olean-12-en-28-oic acid
899.10
1.7
10
17
274.75
8
[(1'S,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',13'-diacetyloxy-1',7',9',10'-tetrahydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] acetate
526.60
-1.1
4
11
172.35
6
[(1S,3R,5S,8S,9R,11R,14R,16S,17R,18S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
387.50
0
3
6
90.23
2
Schisandrolic acid
456.70
8.5
2
3
57.53
5
Urs-12-en-28-oic acid, 3-(acetyloxy)-11-methoxy-, methyl ester, (3I(2),11I+/-)-
542.80
7.7
0
5
61.83
5
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