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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
(6S)-3-methyl-6-[(2S,5R)-6-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptan-2-yl]cyclohex-2-en-1-one
384.50
2
3
6
96.22
7
[(2R,3S,4S,5R)-6-[2-[(1S,2R,4aR,7R)-8-(acetyloxymethyl)-1,2,7-trihydroxy-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]propan-2-yloxy]-4-acetyloxy-2-methyl-5-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate
680.80
1.9
3
13
184.35
14
[(3R,4S,5S,6R)-2-[2-[(1aR,2R,4aR,7R,8aR)-2,7-dihydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxiren-2-yl]propan-2-yloxy]-6-methyl-3,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]oxan-4-yl] 2-methylbutanoate
662.80
4.4
2
11
150.35
13
7-[(3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
578.50
-0.2
8
14
228.97
6
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[[(2S,3R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]chromen-4-one
462.40
0.3
6
11
179.28
5
2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]chromen-4-one
508.40
0.1
7
13
208.74
6
methyl (1R,4aR,4bR,7R,9S,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
346.50
5.1
0
3
35.53
4
(4aS,6aS,6bR,12aS)-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-4a-carboxylic acid
470.70
6
2
4
74.6
1
[(1R,2R)-1-[(3R)-2-hydroxy-2-methyl-3-(3-methylbut-2-enoyloxy)butanoyl]oxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 2,3-dimethyloxirane-2-carboxylate
522.50
3.4
1
11
139.35
13
(4aR,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(2-methylidenechromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
396.50
4.8
1
4
55.76
3
(2S,4aR,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-methylidenechromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
380.50
5.9
1
3
38.69
3
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5R,6R)-4,5,6-trihydroxy-3-[(5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxychromen-4-one
774.60
-3.8
14
22
368.81
9
[(10R,11S,13S)-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-[5-[[(10R,11S,13S)-12-[2-[5-[[(10R,11R,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(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]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
2659.80
6
41
74
1243.78
28
[4,5,6,13,21,22,26,27,28,35,43,44-Dodecahydroxy-14,36-bis(hydroxymethyl)-9,18,31,40-tetraoxo-34-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17,24,32,37,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(45),3,5,7,19,21,23(46),25,27,29,41,43-dodecaen-12-yl] 3,4,5-trihydroxybenzoate
1268.90
1.7
20
36
599.32
8
3,4,5-trihydroxy-2-[[(11S,13R,16S)-4,5,13,21,22-pentahydroxy-14-(hydroxymethyl)-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoic acid
802.60
1.2
13
23
386.65
7
(2R)-2-[(1R)-2-hydroxy-1-[(8S,9S,10R,12S,13S,14S,17R)-12-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
470.60
3
3
6
104.06
4
[(3R,6S)-3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 3-methylbutanoate
389.50
2.7
1
6
76.07
9
[(3S,6S)-3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 3-methylbutanoate
389.50
2.7
1
6
76.07
9
[3-(4-Hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxypropanoate
305.40
2
2
5
70
4
[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
756.70
0.7
10
18
295.73
11
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(R)-hydroxy(phenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
448.40
-3.3
8
12
198.76
7
6,8-bis[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
914.90
-5.3
17
23
411.04
11
3,5,7-trihydroxy-2-[3-methoxy-4-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
462.40
1.2
6
11
179.28
4
1-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aS,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanol
428.70
10.1
1
1
20.23
1
[(3R,4S,5S,6R)-2-[[(3S,4aR,6aS,6bR,8aR,14aS,14bR)-4,4,4a,6a,6b,8a,11,11,14a,14b-decamethyl-1,2,3,5,6,6a,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
661.00
9.9
3
7
105.45
5
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