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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
[(2S)-2-[(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-15-oxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-5-yl]propyl] acetate
388.50
3.7
2
6
93.06
4
(4R,8R)-5-hydroxy-4-(4-hydroxyphenyl)-8-(4-methoxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione
432.40
3.9
2
7
102.29
3
(4S,8R)-5-hydroxy-4-(4-hydroxyphenyl)-8-(4-methoxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione
432.40
3.9
2
7
102.29
3
butyl (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate
394.40
1.5
4
8
133.52
9
butyl (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
394.40
1.5
4
8
133.52
9
(1S,2R,3R,5R,8R,9R,10R,11S,15R,16R)-3,9,10,15-tetrahydroxy-12,12-dimethyl-16-(3-methylbutoxy)-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
450.60
1.6
4
7
116.45
4
(1S)-1-methoxy-8-methyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine
179.22
0.9
0
3
31.35
1
(1S,4S,7S,8S,9R,11S,13S,14S,18R,22S,25S,27R,28S,29S,30R,32R,34R,35S,37R,38R,41R,42R,46S,53S,54R,55R,56R,57S,58R)-7,8,18,28,29,35,55,56,58-nonahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione
1349.50
-1.9
15
30
465.42
5
(3R,6S)-3-hydroxy-5,5,6-trimethylcyclohexene-1-carboxylic acid
184.23
1.4
2
3
57.53
1
(3S,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[2H-pyrano[3,2-c]chromene-3,2'-oxetane]-5-one
342.40
2.7
1
5
68.9
1
3-(4-Methoxyphenyl)prop-2-enyl 3-methylbutanoate
248.32
3.5
0
3
35.53
7
(1R,2S,3R,5R,6R,8S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-ol
238.37
2.6
1
2
29.46
0
(1R)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,17,19(23),24-hexaene
397.40
2.6
0
7
58.62
2
(2R)-5,7-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one
272.25
2.4
3
5
86.99
1
(8,10-Diacetyloxy-1,6-dimethyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl) acetate
412.50
2.1
0
8
103.96
7
galloyl(-4)Glc(b1-6)Glc(b)-O-galloyl
646.50
-3
12
19
323.05
10
[(2R,4R,5R,6R,9S,12R,13S,16S,18R)-16-[(2R,3S,4S,5S)-3-[(2R,3S,4R,5R,6S)-5-[(2R,3S,4R,5S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
1313.50
-0.5
11
29
428.41
20
(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-[[(1S,2R,5R,6S,9R,10R,11R,14R,15R,19S,21S)-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-5-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxane-2-carboxylic acid
850.90
2.3
7
17
265.27
8
(2S,3R,4S,5R,6R)-2-[(1S,2R,3'S,4R,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-14-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol
1019.10
-2.5
12
22
335.06
8
(1R,2R,4aR,6aR,6aS,6bS,8aS,9S,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
783.00
1.6
9
14
236.06
7
(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
783.00
1.6
9
14
236.06
7
[(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20R,21R)-4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
702.70
1.9
2
14
197.63
10
(3S,4S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
412.70
8.6
1
1
20.23
5
[(2S,3S,4R,5R)-2-hydroxy-6-oxo-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]hexan-3-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate
1725.20
3.6
27
48
818.44
28
[4-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] 3,4,5-trihydroxybenzoate
424.40
-0.4
7
11
186.37
6
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