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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
Frutescin-Chrysanthemum segetum (corn marigold)
246.30
2.2
0
3
43.37
1
methyl (1S,11S,12S,13Z)-13-ethylidene-15-(2-hydroxyethyl)-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8-tetraene-11-carboxylate
340.40
1.7
1
4
54.7
4
[(1R,2R,5R,6R,10R,11S,15R,16R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-3-phenylprop-2-enoate
642.80
6.9
0
8
101.27
9
7-[(3,4-Di-O-acetyl-I(2)-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
516.40
0.5
4
12
182.19
8
[(10R,11R)-10-[(15S,19S)-19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
1208.90
3.3
20
31
545.33
6
(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-8a-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
1217.30
1
12
27
420.41
16
(2R)-1-[(2R)-6-methyl-2,3,4,5-tetrahydropyridin-2-yl]propan-2-ol
155.24
0.5
1
2
32.59
2
2-hydroxy-5-(4-hydroxyphenyl)-1H-phenalen-1-one
288.30
4.3
2
3
57.53
1
N-Methylschinifoline
255.31
3.3
0
2
31.23
3
[(3aS,5R,5aS,6S,8R,8aR,9S,9aS)-6,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] (Z)-2-methylbut-2-enoate
364.40
2.5
2
6
93.06
3
(4S,6Z)-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-5-one
236.35
2.8
0
2
29.6
1
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
666.80
2.5
8
11
197.37
5
10-Undecene-5,7-diynoic acid, 9-(I(2)-D-glucopyranosyloxy)-, methyl ester, (R)-
368.40
-0.1
4
8
125.68
9
(3S,5R)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-5-prop-1-en-2-yldioxolan-3-ol
268.35
2.9
1
4
47.92
4
(E)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one
268.35
1.9
1
4
55.76
6
(3R,5R)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-5-prop-1-en-2-yldioxolan-3-ol
268.35
2.9
1
4
47.92
4
(2R,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
493.40
7
11
189.83
6
2-(1,4-Dihydroxycyclohexa-2,5-dien-1-yl)-5-hydroxy-7-methoxychromen-4-one
302.28
1.2
3
6
100.13
2
[(3aR,4S,6aR,7R,8R,9aR,9bR)-7,8-dihydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
346.40
0.9
2
6
93.06
3
(10R)-1-hydroxy-10-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
834.80
0.4
12
18
313.82
9
(10S)-1-hydroxy-10-[(9S)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
834.80
0.4
12
18
313.82
9
3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
756.70
-2.4
12
20
328.35
8
(3-Hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-2-yl) acetate
336.30
0.5
1
7
91.29
2
[(2R,3R,5S,10S)-3-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-2-yl] 3-methylbutanoate
378.40
1.8
1
7
91.29
4
[(1R,2R,4S,5R,9S,10S,11R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-4-yl] (E)-2-methylbut-2-enoate
376.40
1.7
1
7
91.29
3
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