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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
(3S,4R,6R)-6-[(1S)-1-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one
414.70
9.5
0
2
26.3
2
[(11R,12S,13R,14S,37S,38R,40R,41S,58S)-11-formyl-4,5,6,14,20,21,22,25,26,30,31,32,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-38,58-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,39,42,56,62-nonaoxadecacyclo[38.12.5.413,27.137,41.03,8.018,23.029,34.044,49.050,54.024,60]dohexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl] 3,4,5-trihydroxybenzoate
1721.20
2.1
26
48
807.44
10
methyl (2S)-2-hydroxy-2-[(1S,2S,4S,5R,6R,10S,11S,12R,13R,14S,15R,17S,18S)-4,12,14,17-tetraacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
704.70
1.3
2
15
211.4
12
methyl (2S)-2-acetyloxy-2-[(1R,3R,4R,5R,10S,12R,14S,15R,16S,18S,19R,20S,22R)-3,22-diacetyloxy-5-(furan-3-yl)-15,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-19-yl]acetate
716.70
-0.1
2
16
212.79
10
methyl (2S)-2-[(1R,3R,4R,5R,10S,12R,14S,15R,16S,18S,19R,20S,22R)-3,22-diacetyloxy-5-(furan-3-yl)-15,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-19-yl]-2-hydroxyacetate
674.60
-0.7
3
15
206.72
8
methyl (2S)-2-hydroxy-2-[(1R,3R,4R,5R,10S,12R,14R,15R,16S,18S,19R,20S,22R)-3,15,22-triacetyloxy-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-19-yl]acetate
716.70
-0.1
2
16
212.79
10
methyl (2S)-2-[(1R,3R,4R,5R,10S,12R,14S,15S,16R,18S,19R,20S,22S)-3,22-diacetyloxy-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-19-yl]-2-hydroxyacetate
658.60
0.3
2
14
186.49
8
methyl 2-[(1R,2R,4S,5R,6S,10S,11R,12R,13S,14R,15S,17R,18S)-4,12,14,17-tetraacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
688.70
1.9
1
14
191.17
12
methyl (1R,2S,3R,6R,8R,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13-dimethyl-3-[(2S)-2-methylbutanoyl]oxy-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
700.70
-1.5
7
17
265.27
9
methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4-oxo-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
684.70
-1.4
7
16
248.2
8
methyl (1S,2S,4S,5S,6S,7S)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate
592.50
-1.1
5
15
220.27
8
methyl (1S,4aS,5R,6R,7S,7aR)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
422.40
-3
7
12
195.6
6
(2S)-4-[(1S)-2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
334.40
4.3
2
4
66.76
3
(3R,5S)-1-(4-hydroxy-3-methoxyphenyl)tetradecane-3,5-diol
352.50
5.1
3
4
69.92
14
[(3R,5S)-3-acetyloxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl] acetate
408.50
5.8
1
6
82.06
16
(1R,3S,4S,6S)-1,3-dimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]octan-6-ol
238.37
3.2
1
2
29.46
3
(2S)-2-[(1aR,3aS,4R,7R,7aS,7bS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]propanoic acid
252.35
3.1
1
3
49.83
2
(1R,4S,5S,7S)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-9-ene
204.35
4.8
0
0
0
0
(3S,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-ol
426.70
9.4
1
1
20.23
0
(1R,2R,5S,8S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-1-ol
222.37
4.2
1
1
20.23
0
[(2R,3R,4S,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
640.60
-1.6
10
16
265.52
11
(1aR,4aR,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,7a,7b-hexahydro-1aH-cyclopropa[e]azulene
202.33
3.7
0
0
0
0
3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
436.40
0.2
8
10
188.14
6
(2S)-4-[(E)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-[(1S)-2-[(1S,4aR,5S,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(4-oxofuran-3-yl)ethyl]-2H-furan-5-one
664.90
5.9
4
8
133.52
8
(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
450.40
0.4
7
11
186.37
3
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