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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
(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol
344.40
3
2
4
58.92
4
Syringic acid
198.17
1
2
5
75.99
3
Kushenol P
456.50
4.8
4
7
116.45
8
Cyclokirilodiol
458.70
7.3
2
3
49.69
2
Schleicherastatin 1
460.70
7.4
2
3
49.69
7
7-O-Acetylbonducellpin C
462.50
3
1
8
112.27
6
[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-12-acetyloxy-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
464.50
0.6
3
8
130.36
5
Dulciol B
464.50
7.9
4
6
111.13
6
D-sorbose
180.16
-3.2
5
6
118.22
5
Anhydrobelachinal
468.70
6.1
1
4
55.76
7
(2E)-2-[(1R,3S,5R,10R,14S)-14-hydroxy-14-methyl-3-[(1E,3E,5E)-2,6,10-trimethylundeca-1,3,5,9-tetraenyl]-4,6-dioxatricyclo[8.4.0.01,5]tetradecan-11-ylidene]propanal
468.70
6.1
1
4
55.76
7
[(3S,4aR,6aR,6bR,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate
468.80
9.7
0
2
26.3
2
Sinapic acid
224.21
1.5
2
5
75.99
4
(2S,3S,4S,5S)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-(2-methylprop-1-enyl)oxolane-2,4-diol
472.70
6.8
3
4
69.92
2
methyl (1S,4aR,5S,6R,6aR,7S,11aS,11bS)-1,5-diacetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
478.50
2
2
9
132.5
6
methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate
498.70
7.5
0
5
69.67
6
8-O-Cinnamoylmussaenosidic Acid
506.50
0.7
5
11
172.21
8
(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
516.70
2.1
4
7
132.13
4
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
518.50
1.2
4
12
174.35
8
(1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid
536.50
0.9
5
12
181.44
9
methyl (1R,3R,4R,7S,8S,11R,12S,13S,15S,16S,18R)-13-acetyloxy-3,7,12-trimethyl-4-[(2R)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.03,7.08,18.011,16.016,18]nonadecane-12-carboxylate
540.80
8.4
0
5
61.83
9
Einecs 222-991-0
504.40
-5.5
11
16
268.68
9
(1R,2R,3S,3aR,8bS)-8b-ethoxy-1-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
549.60
3.4
2
8
106.92
8
2H-Pyran-5-carboxylic acid, 3-ethenyl-3,4-dihydro-4-(2-oxoethyl)-2-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]-, methyl ester, (2S,3R,4S)-
556.50
0.1
0
14
176.26
16
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-acetyloxy-2,6,6-trimethylcyclohexene-1-carboxylate
556.60
1.7
0
13
167.03
14
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