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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
Acetyl daidzin
430.40
0.7
4
9
138.82
5
[(3S,8S,9R,10R,12R,13S,14S,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
923.10
3.7
4
16
207.36
14
(2S)-2-amino-3-butylsulfinylpropanoic acid
193.27
-3.1
2
5
99.6
6
(3S)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one
328.40
3.9
2
5
75.99
3
(+)-(3r)-8,2',3'-Trihydroxy-7,4'-dimethoxyisoflavan
318.32
2.6
3
6
88.38
3
cyclo[Gln-Pro-Pro-Tyr-Val-Pro-Gly]
738.80
-0.2
6
9
240.65
6
[(2S)-1-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
1153.60
17
6
16
237.2
55
[(2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S)-3-hexadecanoyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (9Z,12Z)-octadeca-9,12-dienoate
1177.60
16.4
6
16
237.2
55
[(2S)-1-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
1155.60
17.7
6
16
237.2
56
[(2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S)-3-hexadecanoyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
1175.60
15.8
6
16
237.2
54
(3I(2),21I(2))-Aa(2)-Neogammacer-22(30)-ene-3,29-diol
442.70
8.6
2
2
40.46
2
1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
496.50
-0.1
6
12
192.44
7
1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one
534.50
-1.9
10
14
247.06
8
(4aS,6S,7S,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-ol
156.22
1
1
2
29.46
0
[(1S,2S,3aR,4R,4aS,5S,7aR,8R,8aR)-4,8-diacetyloxy-3a-hydroxy-2,4a,7a-trimethyl-5-(2-methylprop-2-enyl)-6-oxo-1,2,3,4,5,7,8,8a-octahydro-s-indacen-1-yl] benzoate
526.60
4.4
1
8
116.2
9
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
1199.30
-2.5
16
27
425.21
17
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
1229.40
-2.4
16
28
434.44
19
[(5R,6R,8R,9S,10S,13R,14S,15S,17R)-5-chloro-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate
549.10
3.9
2
7
110.13
4
5-(4-Hydroxy-3-methoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(8h)-one
350.30
3.7
1
6
74.22
2
(2R,3R,4S,5S,6R)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
520.50
0.3
6
11
167.53
9
5-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,3-dimethoxyphenol
432.50
2.6
1
8
84.84
7
5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3-dimethoxyphenol
386.40
2.5
1
7
75.61
4
5,7-dihydroxy-6-methoxy-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
654.60
-1.3
9
17
267.66
9
5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
786.70
-3.1
12
21
337.58
11
Rabdosin A
376.40
2
1
6
82.06
1
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