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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
(3I(2))-28-(I(2)-D-Glucopyranosyloxy)-28-oxoolean-12-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-galactopyranosyl-(1a2)-I(2)-D-glucopyranosiduronic acid
1103.20
1.6
13
23
370.97
12
(3I(2),4I(2))-28-[[2-O-(6-Deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranosyl]oxy]-23-hydroxy-28-oxoolean-12-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-galactopyranosyl-(1a2)-I(2)-D-glucopyranosiduronic acid
1265.40
-0.7
16
28
450.12
15
Octa-1,3,7-triene
108.18
3.1
0
0
0
4
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
1123.20
-3.1
16
25
414.59
13
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,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]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
991.10
-1.6
14
21
355.67
11
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(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-carboxylate
797.00
3.1
9
14
236.06
7
(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
810.90
0.5
10
16
273.36
8
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
771.70
10
17
286.05
12
Quinquenoside I
1015.20
3.3
11
19
304.21
16
(3I(2),12I(2))-20-[(6-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-[6-O-[(2E)-1-oxo-2-octen-1-yl]-I(2)-D-glucopyranosyl]-I(2)-D-glucopyranoside
1233.50
3.2
14
24
383.36
23
[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
989.20
2.4
11
19
304.21
15
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-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-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
1271.40
-1.9
18
28
456.44
19
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
504.50
0.7
6
11
183.21
10
3-[(2R,4aR,5R,6S,8aS)-2-ethenyl-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-5-yl]propanoic acid
338.50
3.1
2
4
66.76
5
[(2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4-hydroxy-3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
718.90
4.2
7
12
211.82
7
Gibberellin A81
348.40
0.2
3
6
104.06
1
[(1R,2S,5R,6R,10S,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate
584.70
3
2
10
149.57
7
[(1R,2S,5R,6R,10S,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate
568.70
3.5
1
9
129.34
7
[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] benzoate
615.70
-1.1
3
12
162.57
10
(13aR)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
281.30
3
1
3
32.7
1
(13aS)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
281.30
3
1
3
32.7
1
(1R,4R,5S,9S,13R,14S)-4,13-dimethyl-8-propan-2-ylidene-10,11-dioxatricyclo[7.4.1.05,14]tetradecan-12-one
278.40
4.6
0
3
35.53
0
(1R,2S,5R,6S,11S,14R,15R,18S,19S,22S)-6,10,10,14,15-pentamethyl-20-methylidenehexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-ol
424.70
9.1
1
1
20.23
0
(1R,2S,5R,6S,11S,14R,15R,18S,19S,20R,22S)-6,10,10,14,15,20-hexamethylhexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosane-20,22-diol
442.70
8.3
2
2
40.46
0
(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aS,13bR)-5a,5b,8,8,11a-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-13b-carbaldehyde
424.70
9.9
0
1
17.07
2
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