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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
[(1S,4S,5R,9S,10R,12S,13S)-13-hydroxy-13-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate
378.50
2.4
2
5
83.83
4
(1R,2R,10R,11R,12S,13S,16R,17R)-4,6,12-trihydroxy-10,16-dimethyl-2-phenyl-13-propan-2-yl-9,19-dioxapentacyclo[9.7.1.01,10.03,8.012,17]nonadeca-3,5,7-triene-5,7-dicarbaldehyde
506.60
5.2
3
7
113.29
4
(1S,2R,3R,4R,7S,10S,12R,14S,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,20-trihydroxy-10-methoxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icos-8-en-5-one
488.50
0.2
3
9
131.12
2
2-(3,4-Dimethoxyphenyl)-3,7-dimethoxy-2,3-dihydrochromen-4-one
344.40
2.8
0
6
63.22
5
[(1R,3E,5R,7S,10E,12R,13S,14S)-1-acetyloxy-13-hydroxy-3,6,6,14-tetramethyl-2-oxo-10-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl]methyl acetate
418.50
3
1
6
89.9
5
[(1R,2S,5R,6R,11E,14S,15R,18S)-6-(furan-3-yl)-18-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15-trimethyl-8,13,17-trioxo-7-oxatetracyclo[13.2.1.02,11.05,10]octadeca-9,11-dien-14-yl] (E)-2-methylbut-2-enoate
580.60
2.7
1
10
146.41
7
[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2R)-2-hydroxy-2-phenylacetate
552.70
4.6
1
8
116.2
9
3-[[(1aR,4R,7R,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
472.60
6
4
6
115.06
6
(1'R,2R,3'Z,4R,5'R,9'S)-5,5',7-trihydroxy-4',11',11'-trimethyl-4-phenylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-3-ene]-6,8-dicarbaldehyde
490.60
5.4
3
6
104.06
3
(3R,4S,6R)-6-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one
456.60
4.4
2
5
83.83
2
2,3,6,8-tetrahydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]xanthen-9-one
464.50
7.7
4
6
111.13
8
(4S,5R,6R,7S,8R,14S,16R,19R)-16-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-7-phenyl-9,13,15,18-tetraoxapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),11-triene-6-carboxamide
607.60
0.3
5
11
179.39
7
(1S,2R,12S,14S)-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-triene-2,9,14-triol
291.34
0.7
3
5
73.16
0
(E,4S,6R)-4-hydroxy-6-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
486.70
7.7
2
4
66.76
6
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
897.10
3.1
9
16
254.52
8
(E,6R)-6-[(1S,3R,6R,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
472.70
7.1
3
4
77.76
5
[(1R,2R,3R,4S,7R,8R,15S,17S,19S)-8-(furan-3-yl)-15-hydroxy-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,3,7-trimethyl-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-19-yl] (E)-2-methylbut-2-enoate
582.60
2.9
2
10
141.73
7
N-[(1'S,5'S,8S)-5'-methoxy-6-(3-methylbutyl)-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide
414.50
2.5
0
5
68.31
5
(4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one
258.31
0.6
2
5
75.99
6
2,3,6,8-tetrahydroxy-1-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]xanthen-9-one
550.70
8.3
5
7
131.36
12
[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-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-12-yl] 2-[4-[[(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]oxycarbonyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
1875.30
4.8
29
52
877.36
20
(11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
1359.40
-6.1
20
35
550.89
32
(7S,9R,10aR)-1,3,7-trihydroxy-10a-methyl-9-(2-methylpropyl)-7-propan-2-yl-8a,9-dihydro-8H-xanthene-2,4-dicarbaldehyde
402.50
4.5
3
6
104.06
5
(1R,4R,6R,8S,11S,12S,13R)-6-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione
316.40
1.6
1
4
63.6
0
(11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
1213.30
-4.4
18
31
491.97
30
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