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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
Gypenoside XV
1049.20
0.4
13
21
336.83
14
(1S,11S,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol
317.34
0.7
2
6
71.39
1
(1R,2S,8R,10R,14S,17R,18R)-17-(furan-3-yl)-2,7,7,18-tetramethyl-6,9,16-trioxapentacyclo[11.7.0.02,8.08,10.014,18]icosa-3,12-diene-5,11,15-trione
438.50
2.5
0
7
95.34
1
methyl 2-[(1S,5S,6S,9R,10R,11S)-10-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.01,6]tridecan-11-yl]acetate
486.60
2.6
0
8
101.27
5
[(1S,4aR,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
494.50
-0.6
6
11
175.37
7
methyl (1R,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
404.40
-1.7
5
11
172.21
5
(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
464.40
0
6
11
175.37
5
(2R)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
464.40
0.6
6
11
175.37
5
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
610.60
-1.1
8
15
234.29
7
[(9R,10R,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] (2S)-2-methylbutanoate
500.60
6
0
8
81.68
8
Heteroclitin G
400.40
2.2
1
7
83.45
3
(1S,2R,5S,6S,7S,8S)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,8-diol
254.36
2.4
2
3
49.69
1
(1R,8R,9R,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9R,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
906.90
9.1
10
12
220.76
5
methyl (2S,3R,4R)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
620.60
-0.1
5
13
198.51
13
methyl (2R,3S,4S)-3-ethenyl-4-[[(2S,6S)-6-[2-(4-hydroxyphenyl)ethyl]-4-oxooxan-2-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
578.60
0.7
5
12
181.44
11
methyl (2S,3S,4R)-3-ethenyl-4-[[(2S,4S,6R)-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]oxan-2-yl]methyl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
580.60
1.1
6
12
184.6
11
(2S)-4-[(E)-2-[(2S)-2-carboxy-5-[(2S,3R,4S,5S,6R)-6-[[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
694.60
-2.2
9
19
310.71
14
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
600.60
-4.3
10
16
257.68
14
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
871.10
2.2
8
16
235.68
7
(3S)-3-[(2R,3S,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid
560.70
7.7
2
6
100.9
11
(3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid
526.70
7.7
2
6
100.9
12
(2S,3S)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5'-methylspiro[2H-furo[3,2-c]pyran-3,2'-furan]-3',4-dione
462.40
2.7
4
9
146.66
3
methyl (1S,4aR,7S,7aS)-7-acetyloxy-4a-hydroxy-7-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
448.40
-1.6
5
12
181.44
7
5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
522.50
0.8
6
13
197.74
7
Isocannabispiran
246.30
2.3
1
3
46.53
1
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