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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,2R)-1,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,7-dihydro-1H-pyrano[3,4-c]carbazol-4-one
327.30
2.4
4
5
102.78
1
(1S,4S,5R,9S,10R,12S,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
318.40
3.9
2
3
57.53
1
[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23R,24R,25S)-19,21,24-triacetyloxy-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
721.70
-0.7
3
17
240.61
9
Gibberellin A113
346.40
1.7
2
5
83.83
1
(1R,2R,5R,8R,9S,10R,11S,12S,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
348.40
0.7
3
6
104.06
1
ethyl (1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
360.40
1.9
1
5
72.83
3
(2S,3S,4S,5R,6S)-6-[2-[4-[(2S,3R,4S,5S,6R)-6-(3-carboxypropanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
708.60
-1.2
9
19
309.64
12
(6R,7S,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol
420.50
2
4
8
117.84
7
(2S,3S)-1-(3-hydroxy-4-methoxyphenyl)-2-(4-methoxyphenyl)butane-1,3-diol
318.40
2.2
3
5
79.15
6
[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
829.20
14
3
8
122.52
25
1,8-Dihydroxy-3-methoxy-6-methyl-2-(2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)anthracene-9,10-dione
570.50
5
5
10
170.82
3
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(3R,25S,27R)-3,25,27-trihydroxyoctacosoxy]oxane-3,4,5-triol
620.90
7.8
7
9
160.07
29
(2R,26R)-2,26-dihydroxy-28-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-4-one
618.90
7.3
6
9
156.91
29
(2R,26R)-2,26-dihydroxy-28-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-4-one
618.90
7.3
6
9
156.91
29
(8S)-5-hydroxy-8-(8-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
488.60
6.5
2
6
85.22
3
(2S)-5-hydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
488.60
6.5
2
6
85.22
3
3-[(2R,3R,4S,5S,6R)-2-(2-carboxyacetyl)oxy-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-oxopropanoic acid
621.50
8
16
278.34
12
11-Hydroxy-5-methoxy-2,2,9-trimethylnaphtho[3,2-h]chromene-7,12-dione
350.40
4.3
1
5
72.83
1
(1R,2S,5R,8S,9R,12R,17R,18R,21S,24R,26S,27R)-5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,5.02,24.08,17.09,14.018,27.021,26]nonacosa-13,15-diene-4,10,22,29-tetrone
526.50
-0.1
2
10
145.66
0
(2S,3R,4S,5R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-chloropropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
639.30
5
4
8
117.84
3
(2R,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-3-ol
406.40
1.3
4
8
117.84
7
(1s,2r,3s,5r)-3-Hydroxy-2-methyl-5-(2-oxoethyl)-cyclopentanecarboxylic acid methyl ester
200.23
0.1
1
4
63.6
4
5,7,8,4'-Tetrahydroxy-6,3'-dimethoxy isoflavone
346.30
2.3
4
8
129.59
3
5,7,8,4'-Tetrahydroxy-6-methoxy isoflavone
316.26
2.3
4
7
120.36
2
[(2S,5S,6R,7S,9S,11R,13S)-9,11-dihydroxy-13-(methoxymethyl)-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.02,6]tridec-1(10)-en-7-yl] (Z)-2-methylbut-2-enoate
410.50
-0.2
2
8
111.52
5
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