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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
Hancinone
340.40
3
0
5
53.99
4
(2S,3S)-N-[(2S)-1-[(3S,7S,13S,16E)-19-methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.03,7.09,13]docosa-1(22),16,18,20-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-(methylamino)pentanamide
597.70
3.5
3
7
129.31
9
(2S,3S)-2-(dimethylamino)-N-[(2S)-1-[(3S,7S,13S,16E)-19-hydroxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.03,7.09,13]docosa-1(22),16,18,20-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide
597.70
3.7
3
7
131.52
8
(2S,3S)-2-(dimethylamino)-N-[(2S)-1-[(3S,7S,13S,16E)-19-methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.03,7.09,13]docosa-1(22),16,18,20-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
597.70
3.6
2
7
120.52
8
methyl (1R,2S,4aR,6aR,7S,11aS,11bS)-1,2-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
462.50
3
1
8
112.27
6
[(1S)-2-[(1S,2S,4R,4aR,5S,8aR)-4,8-diacetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbutanoate
592.70
3
0
11
144.03
14
methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10S,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyl)-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-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
1209.50
5.1
11
22
347.58
20
3-[[(2R,3R,5S,6S)-3,5-dihydroxy-6-(1H-indol-3-yloxy)-4-oxooxan-2-yl]methoxy]-3-oxopropanoic acid
379.30
0
4
9
155.38
7
(2R,3S,4S,4aS,5aR,9aR,10aS)-2-(hydroxymethyl)-9a-methyl-7-propan-2-yl-3,4,5a,6,9,10a-hexahydro-2H-pyrano[2,3-b][1,4]benzodioxine-3,4,4a-triol
330.37
-0.4
4
7
108.61
2
[(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate
276.40
4
0
3
43.37
3
3-O-galloyl-glucose
332.26
-2.3
7
10
184.98
8
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3'S,4S,6S,7S,8R,9S,12S,13R,16S,18S,19S)-3',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
740.90
2
7
13
196.99
4
(4R,6R)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione
261.36
1.4
0
2
37.38
0
(1S,2R,5S)-2-(1-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
172.26
1.8
2
2
40.46
2
methyl 2-[(1S,3R,4R,5S,7S,8S,9R,11S,12S,16R)-4,5-diacetyloxy-12-(furan-3-yl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]acetate
588.60
2.7
0
11
144.64
8
(5R,8S,8aR)-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
218.33
3.7
0
1
17.07
1
(11S)-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1,3,5,7,14-pentaene-4,5-diol
298.40
5.3
2
2
40.46
1
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
1034.20
-0.7
13
22
337.86
11
methyl (2S,3R,5R)-2-[[(2R,3R,5S,8R,9S,10R,13R,14S,17R)-10-hydroperoxy-2,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-5-methyloxolane-3-carboxylate
566.60
0.6
4
11
161.21
6
methyl (2S,3R,5R)-3-hydroxy-5-methyl-2-[[(2R,3R,5S,8R,9S,10R,13R,14S,17R)-2,10,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolane-3-carboxylate
550.60
0.6
4
10
151.98
5
3-[(1S,2S,4aR,4bR,6aR,10R,10aS,10bR,12aR)-1,4a,4b,6a,10-pentamethyl-9-methylidene-2-propan-2-yl-3,4,5,6,7,8,10,10a,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanoic acid
442.70
9.3
1
2
37.3
4
Gambogoic acid A
660.80
6.9
2
9
128.59
9
Gambogic acid B
674.80
7.3
2
9
128.59
10
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S)-16-[(2S,3R,4R,5R,6R)-5-[(2R,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-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
917.00
-0.5
10
19
293.21
9
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S)-16-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
887.00
-0.4
9
18
272.98
8
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