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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
methyl (3aS,4S,5S,6E,10Z,11aR)-5-acetyloxy-4-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
448.50
1.9
0
9
117.73
7
[(3aR,4S,6Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
348.40
0.9
2
6
93.06
5
[(2R,3R,4R,5R,6S,8R,10R,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
687.80
0.9
2
13
159.52
13
[(2R,3R,4R,5R,6S,8R,10S,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
687.80
0.9
2
13
159.52
13
(1R,3R,6R,8S,10R,11S,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
424.40
-0.4
3
10
148.82
1
5-Methylhept-3-EN-2-one
126.20
2.1
0
1
17.07
3
Propyl pivalate
144.21
2.4
0
2
26.3
4
Calomelanol J
386.40
4.3
1
5
72.83
2
4'-Hydroxy-2'-methoxychalcone
254.28
3.3
1
3
46.53
4
Angeloylgomisin P
514.60
4.6
1
9
101.91
7
Schisantherin E
538.60
4.8
2
9
112.91
8
[(8S,9S,10S,11R)-11-hexanoyloxy-9,14-dihydroxy-3,4,5,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
652.70
6.2
2
11
139.21
14
CID 13844278
402.50
4.9
1
6
66.38
5
[(9R,10R,11S)-11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate
486.60
4.8
2
8
103.68
7
Schisantherin G
558.60
3.7
2
11
139.21
8
4-[(2S,3S,4R,5R)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
342.40
3.9
1
5
57.15
3
Anwulignan
328.40
5.2
1
4
47.92
6
rel-4-[(2R,3R)-4-(1,3-Benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
328.40
5.2
1
4
47.92
6
(+)-Isohopeaphenol
906.90
9.1
10
12
220.76
5
methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
460.40
1.4
5
11
176.12
5
Apigenin 7-O-methylglucuronide
460.40
1.4
5
11
176.12
5
3-Methylundecane
170.33
6.4
0
0
0
8
Nepetaside
346.37
-0.4
4
8
125.68
3
[(2S,3R)-2,3-dihydroxy-3-(1H-indol-3-yl)propyl] dihydrogen phosphate
287.21
-1.2
5
6
132.82
5
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
564.50
-2.2
10
14
250.97
4
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