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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
2,4,4-trimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexa-2,5-dien-1-one
328.36
-0.6
4
7
116.45
4
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2,3,4-trimethylphenyl)methoxy]oxane-3,4,5-triol
312.36
0.4
4
6
99.38
4
(2S)-2-(3,4,5-trihydroxybenzoyl)oxybutanedioic acid
286.19
-0.2
5
9
161.59
6
2,3,4,6-tetra-O-galloyl d-glucose
788.60
1.2
13
22
385.26
17
(2S,3R,4R,5S,6R)-2-[2,6-dihydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
390.40
0.7
7
8
150.84
4
(2S,3R,4R,5S,6R)-2-[2,6-dihydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
778.70
0.5
13
16
290.68
8
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
684.60
-2
8
17
256.05
11
[(2R,4R,4aS,4bS,5R,6S,7S,8aS,9S,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-2-ethenyl-7,9,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
692.70
4.3
3
12
182.96
11
Orthosiphol L
692.70
4.3
3
12
182.96
11
4-[(2S,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol
696.70
7.3
8
10
180.3
6
(3S,5S,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
696.80
-1.3
7
14
221.9
7
[(1S,2S,4R,8R,10S)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-12-yl]methyl acetate
438.40
-0.5
0
10
134.8
7
(3Z)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-benzofuran-2-one
416.40
0.3
6
9
156.91
3
Woorenoside IV
704.70
1.4
4
15
198.13
18
(12R,13R)-15,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-ol
355.40
2.1
1
6
60.39
2
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate
652.60
-0.5
7
16
240.36
14
thonningianin B
722.60
2.7
10
17
290.43
6
[(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-2,16,17-trihydroxy-7,11-dimethyl-6-[(1R)-1-[(2R)-5-methyl-6-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate
722.80
-1.2
7
15
242.27
8
(13-Hexanoyloxy-7,14-dioctoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hexanoate
722.90
12.6
0
10
131.48
28
[(2S,3R,4R,5S,6R)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
724.70
4.9
6
14
222.65
12
(1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol
254.36
1.8
2
3
52.99
1
(2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2,22,23-trihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
1235.40
0.2
15
27
429.89
14
(2S,3S,4S,5R,6R)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2-acetyloxy-22,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
1277.40
0.8
14
28
435.96
16
(2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-22-acetyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
1277.40
0.8
14
28
435.96
16
(2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(Z)-2-methylbut-2-enoyl]oxy-22-propanoyloxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
1291.40
1.2
14
28
435.96
17
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