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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
(1S,4aS,5S,7aS)-5-hydroxy-7-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-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
550.50
-1.1
6
13
201.67
10
Ajacine
628.80
1.4
3
10
136.02
10
1-[(12S,13R,14R,19R,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone
352.40
0.7
1
4
53.01
0
(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
432.60
5.5
2
4
58.92
0
(2S)-1-(2-hydroxy-4-methoxyphenyl)-2-(4-methoxyphenyl)propan-1-one
286.32
4.1
1
4
55.76
5
[(2R,3S,4S,5R,6S)-6-(4-benzoyl-3,5-dihydroxy-2,6-dimethylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
572.50
2.3
8
13
223.67
8
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18R)-16-[(2R,3R,4S,5R,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-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
951.10
0.3
12
20
316.6
14
(2s)-5,7-Dihydroxy-8,2'-dimethoxyflavanone
316.30
2.7
2
6
85.22
3
Chikusetsusaponin V methyl ester
971.10
3.1
10
19
301.05
11
[(2R,3S,4R,5R,6S)-3-acetyloxy-6-[[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate
532.40
1
5
13
198.51
8
methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
823.00
5.2
6
14
210.9
9
Khellinol
246.21
2.5
1
5
72.81
1
(3S,5S,10R,12R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
444.70
5.9
3
3
60.69
6
(1S,2S,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
1066.70
-1.1
19
30
525.1
1
Roburin A
1851.20
2.5
31
51
890.13
1
(1S,4S,5S,8R,11R)-4,7,7,11-tetramethyl-6-oxatricyclo[6.3.0.01,5]undecan-5-ol
224.34
2.9
1
2
29.46
0
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,9-dihydroxy-10,14-dimethyl-15-[(2S,3R,5R)-3,5,6-trihydroxy-5,6-dimethylheptan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
821.00
-1.4
12
17
292.21
11
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,9-dihydroxy-10,14-dimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-5,6-dimethylheptan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
821.00
-1.4
12
17
292.21
11
(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
452.70
7.5
1
2
37.3
5
[(1S,14R,15Z)-15-ethylidene-6-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
324.40
2.1
2
3
48.49
2
[(8S,9S,10R,11R,12S,13S,14S,17S)-17-acetyl-12-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] pyridine-3-carboxylate
493.60
3.1
0
7
99.63
6
(1S,2S,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1S,2S,20S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]-46-[(3R,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
1983.40
0.5
34
55
960.05
2
(1S,2S,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1S,2S,20S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]-46-[(3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
1983.40
0.5
34
55
960.05
2
(1R,2R,3S,6R,7S,8S,10S)-2-ethyl-8-hydroxy-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatetracyclo[9.4.1.01,8.03,7]hexadecane-5,16-dione
405.50
1.8
1
6
93.14
2
(1S,4S,6S,8R,9R,12S,13S,14R,16S)-6,9,14-trihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
378.40
0.5
3
7
113.29
0
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