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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
(1R,2S,3R,4S,6S)-3-ethyl-3'-methylspiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2',11-dione
305.40
1.8
0
4
55.84
1
(1R,3S,9R,10R,11S,14S,15S,16S)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
375.50
3.9
0
5
55.84
2
(2R,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
611.50
11
15
270.75
6
(8S)-5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-8,9,9-trimethyl-8H-furo[2,3-h]chromen-4-one
368.40
4.5
2
6
89.13
2
(2R)-7-(3,4-dihydroxyphenyl)-2,3,3-trimethyl-2H-furo[3,2-g]chromen-5-one
338.40
3.8
2
5
79.9
1
(2R)-6-(2,2-dimethylchromen-6-yl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one
420.50
4.3
2
6
89.13
2
(2S,6R)-6-(2,4-dihydroxyphenyl)-4-hydroxy-2-prop-1-en-2-yl-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
354.40
3.9
3
6
96.22
2
(1S,4R,5R,8R,10S,13R,14S,17S,18S,19R,20S)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
454.70
7.2
1
3
46.53
0
(1S,3R,5S,7R,9R,10R,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde
587.70
1.4
2
10
149.18
2
(2R,3R,4S,5R,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
1215.30
-3
17
28
445.44
18
(2S)-4-[(13S)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
592.90
12.9
2
5
75.99
28
Alt(b1-6)Alt(b1-6)L-All(b1-6)Gal(a1-2b)D-Sorf
828.70
-10.1
17
26
426.98
14
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
668.60
-1.7
7
16
235.82
11
(1S,2S,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
934.60
0.9
16
26
455.18
0
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
594.50
-2.3
11
15
271.2
5
methyl (1R,9S,10S,12S,13R,20S)-9-hydroxy-12-methyl-11-oxa-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2,4,6,14-tetraene-10-carboxylate
368.40
2.3
2
6
71.03
2
methyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
336.40
2.8
1
4
41.57
2
[(2S,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
919.80
14
22
376.2
13
5-[(2S,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole
416.50
2.9
0
7
64.61
8
(4bS,8aS,9R)-4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
346.50
3.7
2
4
66.76
2
(9R)-9,12-dihydroxy-5-methoxy-2,2,9-trimethyl-8,10-dihydronaphtho[6,7-h]chromen-11-one
354.40
3.6
2
5
75.99
1
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
432.40
0.2
7
10
181.05
3
8-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
578.50
-0.9
9
14
239.97
5
(3R,4aS,5S,6S)-5-ethenyl-3-methoxy-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
388.40
-0.9
4
10
144.14
5
[(1R,4S,5S,7R,8S,9S)-5-acetyloxy-4,7-dihydroxy-11-methylidene-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl] 3-methylbutanoate
356.40
-0.3
2
8
111.52
6
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