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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
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
618.80
8.4
3
6
104.06
6
(1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
618.80
8.4
3
6
104.06
6
Latoxanthin
618.90
8.8
4
5
93.45
10
(1S,4R,6S)-4-[(1S)-1-[(3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
620.80
3.2
5
10
158.44
5
(13Z)-10-benzyl-6-[2-(dimethylamino)-3-(1H-indol-2-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione
621.70
4.6
3
6
116
7
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-18-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
448.50
1.2
2
8
119.36
4
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
622.60
3.1
5
13
194.58
10
(2S)-4-[(E)-2-[(2S)-2-carboxy-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S)-3,4-dihydroxy-4-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
888.80
-0.8
10
23
350.79
17
(1R,14S)-6,9,20,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol
622.70
6.4
1
8
72.86
4
4-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-methoxy-2H-furan-5-one
362.50
3.2
2
5
75.99
4
4-[(E)-2-[(1R,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one
330.40
2.9
1
4
63.6
3
(E)-3-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid
294.40
2.6
3
4
77.76
3
3-O-protocatechuoyl ceanothic acid
622.80
8.5
4
8
141.36
6
1-[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-14-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]ethanone
668.80
0.7
4
12
165.9
7
[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate
634.80
3.8
1
10
130.12
10
[(3S,5S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,12,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate
768.90
1.5
5
14
199.9
10
[(3S,5S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,12,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methylbutanoate
770.90
1.7
5
14
199.9
11
Squamosinin A
622.90
7.5
3
8
114.68
21
(2S)-2-methyl-4-[(2R,10R,13R)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
622.90
9.1
4
7
116.45
27
(3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
214.21
-2
2
5
75.99
3
(1R,4S,5R,6S,7R,11S)-6-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol
216.23
-1.2
2
5
68.15
1
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
624.50
-1.1
10
17
286.5
7
(1R,2R,4R,5S,10R,11R,14R,15S,18R,21R,23S)-4-hydroxy-21-(hydroxymethyl)-2,7,7,10,14,15,21-heptamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid
544.80
5.3
3
6
96.22
2
(2R,4aR,4bS,8R,8aR,10aR)-8-ethenyl-2-hydroxy-7-(hydroxymethyl)-1,1,4a-trimethyl-4,4b,5,8,8a,9,10,10a-octahydro-2H-phenanthren-3-one
318.40
3
2
3
57.53
2
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
624.50
-0.6
9
16
258.43
7
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