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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
7beta-(3-Ethyl-cis-crotonoyloxy)-1alpha-(2-methylbutyryloxy)-3,14-dehydro-Z-notonipetranone
430.60
5.9
0
5
69.67
9
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
492.40
0.9
7
13
216.58
5
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
656.50
-1.5
11
18
298.89
8
5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
492.40
1
6
12
188.51
6
(1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one
343.40
1.4
1
5
78.82
2
3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
552.70
0.4
6
10
166.14
4
(2S,4R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-4-ethenyl-2-hydroxy-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one
342.40
3.1
1
5
72.2
2
(2S,4R)-4-ethenyl-2-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one
342.40
3.4
2
5
79.9
3
Pyrosaccharopine
258.27
-3.1
3
6
120.93
7
(3S,4R,4aS,6aS,6aS,6bR,12aS,14aS,14bS)-4,4a,6a,6b,8,11,11,14a-octamethyl-2,3,4,5,6,6a,7,12,12a,13,14,14b-dodecahydro-1H-picen-3-ol
424.70
8.4
1
1
20.23
0
(3S,4R,4aS,6aS,6aS,6bR,12aS,14aS,14bS)-4,4a,6a,6b,8,11,11,14a-octamethyl-2,3,4,5,6,6a,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-ol
424.70
8.4
1
1
20.23
0
methyl (1S,4aS,5R,7R,7aR)-5-hydroxy-7-methyl-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
390.40
-1.4
5
10
155.14
5
Neophellamuretin
356.40
3.8
4
6
107.22
3
(3R,4aS,5R,6aR,6aS,6bR,8aR,10S,12aS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-3,5,10-triol
472.70
5.3
4
4
80.92
1
Persicachrome
384.60
5.4
2
3
49.69
6
(1R,2S,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
456.70
7.6
2
3
57.53
1
(1S,2R,4aR,6aR,6aR,6bR,8aR,10R,12aR,14bS)-10-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
456.70
7.5
2
3
57.53
1
Grayanotoxin VII
334.40
0.9
4
4
80.92
0
(2E)-N-[2-Hydroxy-2-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]ethyl]-3-phenyl-2-propenamide
351.40
3.9
2
3
58.56
8
(z)-5-Octen-4-olide
140.18
1.5
0
2
26.3
2
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
923.10
4.1
9
17
271.59
9
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
893.10
4.2
8
16
251.36
8
methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[(2E)-2-[(2S,4S)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
942.90
-3.8
10
24
362.88
22
methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[(2E)-2-[(2S,4S)-4-[2-[(2Z)-2-[(2S,4S)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
1345.20
-6.3
14
35
524.09
32
methyl (4S,5Z,6S)-4-[2-[(2E)-2-[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-2-oxoethyl]-5-(2-hydroxyethylidene)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
958.90
-4.2
11
25
383.11
22
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