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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
Aristolochic acid II
311.24
3.6
1
6
98.9
1
[(2S,3R,4R,5S,6S)-2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 2-methoxybenzoate
566.50
3.4
5
12
185.35
7
Robustaflavone-7,4'-dimethyl ether
566.50
5.7
4
10
159.8
5
1-(4-Methylphenyl)ethanol
136.19
1.8
1
1
20.23
1
calyxin A
582.60
6.8
6
8
147.68
12
(1S,3R,5S,7S,8R)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[(2S)-3,3-dimethyloxiran-2-yl]-6,6-dimethyl-1-(3-methylbut-2-enyl)adamantane-2,4,9-trione
584.80
8.7
0
5
80.81
10
Octopine
246.26
-3.7
5
6
151.03
8
galloyl(-4)[galloyl(-6)]Glc(b)-O-Ph(2-CH2OH)
590.50
0.7
9
15
253.13
10
(2S)-2-methyl-4-[(2R,13S)-2,5,13-trihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
596.90
8.8
4
7
116.45
26
Deoxygambogenin
600.80
9.2
2
6
93.06
9
Annopentocin C
612.90
7.4
5
8
136.68
26
N-[(2S)-1-[(1R,12R,13R,14S)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-15-oxo-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl]-2-methylpropanamide
628.70
4.5
2
9
132.86
7
[(1R,2R,4R,6S,8S,9S,10S,11S,12S,13R,16R,17R,19S,20R)-9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] (E)-2-methylbut-2-enoate
642.70
3.6
1
11
139.96
8
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylate
648.80
3.1
7
10
177.14
5
3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
682.80
-0.2
7
13
204.83
6
(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]tetradecanamide
686.00
8.5
7
9
168.94
30
[(1S,1'S,2R,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,18'S,21'R)-2-methoxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate
688.80
3.1
3
11
145.67
5
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
722.90
0.5
7
13
196.99
4
methyl (1S,4S,5R,6S,7S,8R,11R,12R,14S,15S)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6,11-dimethyl-14-[(E)-3-phenylprop-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylate
724.70
1.2
3
14
189.04
9
Hibispeptin A
730.80
3.2
6
8
203.11
7
1-O-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] 5-O-methyl (3S)-3-[(1S,3R,4R,5R)-3-acetyloxy-1,4,5-trihydroxycyclohexanecarbonyl]oxy-3-methylpentanedioate
732.70
-2
8
19
294.73
18
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-(acetyloxy)-10-hydroxy-2-(hydroxymethyl)-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-en-1-yl)-6-oxo-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-ene-17-carboxylate
734.80
0.9
6
14
226.58
10
(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol
738.90
-0.6
8
14
217.22
4
Luteoside B
756.70
-1.7
11
19
304.21
14
Kaempferide triglycoside
770.70
-2.2
11
20
317.35
10
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