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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
(4aS,5S,8R,8aS)-5,8-dihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
264.32
1
2
4
66.76
0
3-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-5-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol
482.60
6.2
6
6
121.38
10
(2S)-5,7-dihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
456.50
4.8
4
7
116.45
8
(15S)-11-hydroxy-19-methoxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one
432.50
5.5
1
6
78.13
2
(1S,13S,14R,21R)-14,21-dihydroxy-6,17-bis(2-phenylethyl)-7,12,16-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15(20),17-hexaene-4,19-dione
548.60
4
2
7
110.11
6
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-7-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
656.70
1.3
9
14
236.06
8
(5R,8R)-3-methyl-8-[(1S,3S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-1,6-dioxaspiro[4.4]non-3-en-2-one
464.60
6.9
0
4
52.6
1
3-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-6,8-dimethylchromen-4-one
372.40
3.3
2
7
98.36
4
(2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,3-dihydrochromen-4-one
470.50
4.8
5
8
136.68
8
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenoxy)oxane-3,4,5-triol
304.25
-1.6
7
9
160.07
3
[(4S,4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] acetate
516.80
6.4
3
5
86.99
3
(2S)-2-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
424.50
5.9
4
6
107.22
5
(1R,4S,5S,11R)-11-hydroxy-4,10-dimethyl-12-methylidenetricyclo[5.3.2.01,5]dodec-9-en-8-one
232.32
1.7
1
2
37.3
0
(2S,3R,4S,5S,6R)-2-[2-[(1R,2R,3S,4S)-2-[3,5-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-bis(4-hydroxyphenyl)cyclobutyl]-4,6-dihydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
812.80
0.5
14
18
320.14
10
(8R,9S,11bS)-7,8,11-trihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one
342.40
2.5
3
5
86.99
0
(1S,6S)-3,9-dihydroxy-1,6-dimethyl-5,16-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,8,12,14(18)-pentaene-11,17-dione
354.40
2.5
2
6
93.06
0
(2S)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2,3-dihydrochromen-4-one
486.60
4.8
4
8
125.68
9
8-Chloro-5,6,7-trihydroxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one
362.80
3.9
3
6
100.13
4
(1S,2S)-1-methoxy-1-(2,4,5-trimethoxyphenyl)propan-2-ol
256.29
1.3
1
5
57.15
6
(1S,4S,5S,6R,9S,10R,13R,14S)-5,6-dihydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
322.40
2.9
3
4
77.76
1
[(1R,3R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
646.70
0.6
5
13
190.67
14
4,5-dihydroxy-2-methyl-1-[(10S)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl]anthracene-9,10-dione
670.60
2.8
9
13
242.51
3
[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-13-[3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]benzoate
2811.90
6
43
78
1310.54
31
(3aS,4R,5Z,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde
264.32
1.2
1
4
63.6
1
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
548.40
1.7
6
14
222.65
7
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