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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,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
618.90
8.7
2
5
91.67
12
(E)-3-[(2S,3S)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal
492.50
2.4
4
9
134.91
6
(E)-3-[(2S,3S)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal
356.40
2.4
1
6
74.22
6
(1R,3S,4R,5R,7S)-4-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-4-methyl-5-(2-methylbutanoyl)-1,3,7-tris(3-methylbut-2-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
598.80
8.5
1
7
106.97
13
(E)-3-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
312.30
1.7
3
5
86.99
4
(8Z,12S,14S)-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaene-5,12,14-triol
372.40
3.1
3
6
88.38
2
(8Z,10E,12R,14S)-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,10,15,18-octaene-5,12,14-triol
370.40
3
3
6
88.38
2
(1R,3R,5R,7S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
552.80
9.8
0
5
77.51
11
(1R,3R,5R,7S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-5-(2-methylbutanoyl)-3,7-bis(3-methylbut-2-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
566.80
10.2
0
5
77.51
12
[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate
398.40
3
0
7
80.29
8
(2S,3S)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
330.30
2
1
6
74.22
5
(8S,9R,10S,12S)-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,8,9,10,12,17-hexol
346.40
1
6
6
121.38
0
(10R,12S)-3,10,12,17-tetrahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
328.40
2
4
5
97.99
0
(10R,12S)-3,10,17-trihydroxy-12-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
490.50
0.4
7
10
177.14
3
(8S,9R,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one
344.40
1
5
6
118.22
0
3-[(3S,5R,8R,9R,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
520.70
1.7
3
8
114.68
4
Giffonin P
362.40
0
7
7
141.61
0
[(2R,3S,4R,5S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
578.50
3.5
6
12
196.35
7
(1R,6R)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
618.90
8.6
2
5
91.67
12
(1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
620.90
9.2
2
5
91.67
12
3-[(3S,5R,8R,9S,10R,13R,14S,17R)-10-hydroperoxy-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
876.90
-2.9
10
20
302.44
11
(1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
618.90
8.7
2
5
91.67
12
(1S,6S)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
618.90
8.7
2
5
91.67
12
(1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
632.90
9
1
5
80.67
13
(1S,6S)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
618.90
8.7
2
5
91.67
12
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