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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
5-Methoxydehydropodophyllotoxin
440.40
3.6
1
9
101.91
5
3-Hydroxypicolinic acid
139.11
1.3
2
4
70.42
1
Tetracenomycin A2
422.40
4.1
2
8
119.36
4
1-Ethyl-2,4-dimethylbenzene
134.22
3.9
0
0
0
1
(S)-6,7-dihydroxy-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
237.25
-1.4
4
5
89.79
1
(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
416.60
5.1
3
3
60.69
6
Passicapsin
417.40
-2.4
6
11
182.09
5
1,2,3-Butatrien-1-one
66.06
0
0
1
17.07
0
2-Methyl-1-[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)phenyl]-1-propanone
264.32
4.1
3
4
77.76
4
1-Hydroxy-3-methoxyanthracene-9,10-dione
254.24
3.5
1
4
63.6
1
8-Hydroxy-1-methoxy-3-methylanthraquinone
268.26
3.4
1
4
63.6
1
1,5-Dihydroxy-2-methoxy-6-methylanthraquinone
284.26
3.6
2
5
83.83
1
(3Z,6Z,10Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene
272.50
6
0
0
0
1
[2,3-dihydroxy-5-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
1701.20
6.2
25
46
777.98
31
4-[(1R,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
628.70
7.3
2
8
119.36
8
Man3Ac4Me(b1-4)Man3Ac(b1-4)ManA3Ac(b1-4)Man3Ac(b1-4)D-AltNAc(b1-4)Man3Ac(b1-4)Man3Ac(b1-4)b-Man1Me3Ac
1692.50
-12.8
17
49
710.86
39
[(1S,2R,4R,6S,7S,8R,9R,12R)-9-acetyloxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate
528.60
2.1
3
9
147.43
5
[(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,13-tetraacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
656.70
4.1
1
12
168.8
11
(2R)-4,5-dimethyl-2-[(1S)-1-[(5R,6R,8R,9S,10R,13R,14S,15R)-5,6,14-trihydroxy-15-methoxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
500.60
1.9
3
7
113.29
3
(5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
530.70
5.1
2
6
93.06
4
(1S,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
586.80
8.7
1
5
80.67
10
5-[(1R)-1-[(1aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
454.60
6.5
3
5
94.83
6
[(1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-4,8a,10-triacetyloxy-1,3a,6-trihydroxy-2,4a,6,9a-tetramethyl-2,3,4,4b,5,7,8,9,10,10a-decahydro-1H-cyclopenta[h]fluoren-8-yl] acetate
554.60
1.2
3
11
165.89
8
(1S,3R,8S,10R,11R)-3-(2-hydroxypropan-2-yl)-11-methyl-8,10-bis(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
552.80
8.1
1
5
80.67
10
[(1S,2R,7S,9R,11R,12S,13S,15R,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-13-yl] acetate
528.60
2.6
2
8
122.66
4
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