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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 (1S,4aS,4bR,8aS)-8a-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylate
348.50
3.5
1
4
63.6
3
Lochnericine
352.40
2.5
1
5
54.1
3
(1S,12R,13R,18R)-17-acetyl-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-11-one
380.40
1.6
0
5
60.77
2
5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone
392.30
2.1
5
10
159.05
4
methyl (1S,4aS,5S,7S,7aR)-5-hydroxy-7-(hydroxymethyl)-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-carboxylate
406.40
-2.6
6
11
175.37
6
CID 11384371
412.40
2.5
0
8
89.52
4
2beta,3alpha-Epitaondiol
412.60
6.7
2
3
49.69
0
(5S,5aS,8aS,9S)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
414.40
2
1
8
92.68
4
Fridel-1-en-3-one
424.70
9.8
0
1
17.07
0
Scopadulin
440.60
5.2
2
5
83.83
4
(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
460.70
7.2
2
3
49.69
2
[(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
462.60
3.1
1
7
83.45
9
2,3-Dimethylnaphthalene
156.22
4.4
0
0
0
0
[(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate
484.60
3.7
2
7
102.29
4
3-Acetyl-beta-boswellic acid
498.70
8.3
1
4
63.6
3
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol
504.50
-2.1
7
13
196.99
10
[(2S,3S)-3-(acetyloxymethyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(3,4,5-trimethoxyphenyl)butyl] acetate
518.60
4.1
0
10
107.98
15
2,6-Dimethylnaphthalene
156.22
4.3
0
0
0
0
(1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-13,14-dihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
530.90
-1.2
5
11
176.12
4
[(3R,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
572.90
11.6
1
3
46.53
4
(2S)-4-[(2R)-2-hydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
596.90
8.8
4
7
116.45
26
Anatabine
160.22
0.9
1
2
24.92
1
Peonidin 3-(6''-caffeoyl-glucoside)
625.60
8
13
227.13
9
(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol
714.70
-0.8
9
17
255.91
13
cyclo[Gln-Thr-Gly-Met(O)-Leu-Pro-Ile-Pro]
854.00
-1.3
8
12
314.82
11
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