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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
2-O-[(3r,9r)-3-(acetyloxy)-9-hydroxy-eicosanoyl]-glycerol
460.60
5.6
3
7
113.29
24
2-O-[(3r,6s)-3,6-dihydroxy-eicosanoyl]-glycerol
418.60
5.4
4
6
107.22
22
Dimethyl hexasulfide
222.50
2.7
0
6
151.8
5
[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
349.50
4
1
4
49.77
7
(2R,2'R,3S,3'R)-2,2'-bis(3,4-dihydroxyphenyl)-3',4,5',6-tetrahydroxyspiro[2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-8'-one
574.50
2.6
8
12
206.6
2
4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]benzene-1,2-diol
344.40
2
3
6
88.38
3
(2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
592.90
12.9
2
5
75.99
28
3-Hydroxytanshinone IIB
326.30
2.3
2
5
87.74
1
3-Hydroxycyptotanshinone
312.40
2.5
1
4
63.6
0
(6S)-6-hydroxy-1,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
298.30
1.6
1
4
63.6
0
8-Methyl-3,4-dioxo-2-propan-2-ylphenanthrene-1-carboxylic acid
308.30
3.5
1
4
71.44
2
methyl (6S)-1,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylate
340.40
2.7
0
5
69.67
2
Monodydroxytanshinone I
292.30
3.3
1
4
67.51
0
(6S)-6-hydroxy-1-(hydroxymethyl)-6-methyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
314.30
0.4
2
5
83.83
1
(1S,13S,15R,18R)-15,18-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene
315.40
1.8
0
5
40.16
2
Gal(a1-2)Glc(b1-2b)Fruf
504.40
-5.3
11
16
268.68
8
1,7-Diphenyl-3,5-heptanedione
280.40
3.6
0
2
34.14
8
(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,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]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
588.90
7.5
4
6
99.38
3
8-Hydroxy-7-(2-hydroxypropan-2-yl)-2,11,11-trimethyl-10-oxatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-14-one
328.40
3.9
2
4
66.76
1
(4aS)-5,6-dihydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
330.40
4.2
3
4
77.76
1
(3S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
829.00
0.8
11
16
276.52
8
(3S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
813.00
2
10
15
256.29
7
[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-14-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
629.80
2.6
1
10
105.15
12
(2S,3R,4S,5S,6R)-2-[3-hydroxy-2-[[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
584.60
-0.5
10
14
239.22
8
(2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[[4-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
584.60
-0.5
10
14
239.22
8
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