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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
(2R)-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,9-dihydroxy-10,14-dimethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
798.90
0.1
9
16
257.82
8
(1S,2R,4R,5R,9S,10S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one
312.31
-1.8
4
7
119.75
0
(1S,2R,3R,5S,9S,10S,11S,12S,13R)-2,3,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one
312.31
-1.8
4
7
119.75
0
(1S,2R,4R,5R,9S,10S,11S,12S,13R)-2-hydroperoxy-4,11,12-trihydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one
328.31
-1.7
4
8
128.98
1
Notoginsenoside R6
963.20
0.5
13
19
318.37
13
(1S,2R,5R,9R,12R,14S)-5,13,13-trimethyl-7,15-dioxahexacyclo[12.2.2.15,9.01,12.02,9.06,8]nonadecan-14-ol
318.40
3.5
1
3
41.99
0
(3S,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-5-one
440.70
8
1
2
37.3
1
(2S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-3H-picen-1-one
428.70
8.6
1
2
37.3
0
[(3R,3aR,5aR,5bR,7aR,8R,11aS,13aS,13bR)-3a,5a,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-8-yl]methanol
426.70
9.1
1
1
20.23
2
(2S)-2-(3,4-dihydroxyphenyl)-2,5,7-trihydroxychromene-3,4-dione
318.23
1.1
5
8
144.52
1
3-(4-Chlorophenoxy)-2-hydroxypropanoic acid
216.62
1.5
2
4
66.76
4
(1R,15S,16R,17S)-16-ethenyl-5-hydroxy-4,15-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one
653.60
-2.3
9
15
248.53
7
methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
727.70
-2.5
9
17
274.83
11
methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
727.70
-2.5
9
17
274.83
11
methyl (2S,3R,4S)-4-[[(1R,4R)-2-acetyl-4,6,7-trihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
581.60
-1.5
7
13
215.91
8
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one
344.50
6.6
0
3
35.53
13
3-[(7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one
360.50
5.4
1
4
55.76
14
(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
426.70
9.9
1
1
20.23
3
(8S,9R,10R,13R,14S,16R,17R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
824.90
-0.2
9
16
270.2
10
(8S,9R,10R,13R,14S,16R,17R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
840.90
-0.7
10
17
290.43
11
(8S,9R,10R,13S,14S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-7,8,10,12,15,17-hexahydrocyclopenta[a]phenanthrene-3,11,16-trione
664.70
-0.5
6
13
209.51
5
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R,5R)-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
947.20
1.1
12
18
298.14
13
(1S,4aS,5aS,6S,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylic acid
354.40
-1
2
5
78.87
1
(3R)-6-hydroxy-4-methoxyspiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one
244.28
2.5
1
3
46.53
1
[(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
491.50
-1.1
7
9
172.7
4
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