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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
(5R,6R,7S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5,6-diol
246.30
2.4
2
3
53.6
1
(5R,6S,7S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5,6-diol
246.30
2.4
2
3
53.6
1
(1S,3R,7R,10S,13R,14R,17R,18R)-1,14-dihydroxy-17-[(1R,2R)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one
518.60
2.2
3
8
122.52
3
(1S,3R,7R,10S,13R,14R,15S,17R,18R)-1,14,15-trihydroxy-17-[(1R,2R)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one
534.60
1.3
4
9
142.75
3
(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
390.40
2.8
3
7
105.45
10
(1S,2S)-1-(4-hydroxyphenyl)-2-[(Z)-3-(4-hydroxyphenyl)prop-2-enyl]propane-1,3-diol
300.30
2.5
4
4
80.92
6
(-)-Epiafzelechin-(4beta-8)-(-)-epicatechin
562.50
2.7
9
11
200.53
3
[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-(2,4,6-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
566.50
3
10
13
237.83
5
(15S,17R)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-17-ol
298.40
3.3
2
2
39.26
1
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
578.50
2.4
10
12
220.76
3
(2R,3S)-8-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
594.50
2
11
13
240.99
3
[(2S,3R,4S,5R)-2-[3-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate
460.40
0.6
5
11
176.12
5
(1R,2S,3S,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,8,9-triol
483.60
-1.6
4
9
121.08
6
[(1S,2S,3S,4S,5R,6S,8S,9R,10S,13S,16R,17S)-11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate
600.70
0.5
4
10
147.02
8
[(1R,2R,3S,4S,5R,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-2,3,8-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate
600.70
0.5
4
10
147.02
8
Neobetanin
548.50
-0.2
8
15
247.64
8
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-methoxy-4-oxobutanoyl)amino]benzoate
700.80
1.1
3
12
162.32
14
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-[(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]oxychromen-4-one
656.50
-1.8
11
18
298.89
8
(1R,9S)-6-[[(1R,9S)-4,13-dimethoxy-17-methyl-12-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-yl]oxy]-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one
652.70
3.9
1
10
107
6
(Z)-2-(hydroxymethyl)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-enoic acid
644.70
6.1
3
9
139.59
9
(E)-4-[(1S,2S,8S,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
628.70
7.3
2
8
119.36
8
(Z)-2-(hydroxymethyl)-4-[(1S,2S,8S,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-enoic acid
644.70
6.1
3
9
139.59
9
[(7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-17-[(2S,3R)-3-(pyridine-3-carbonyloxy)-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] pyridine-3-carboxylate
652.80
7.2
0
8
107.98
10
Syringetin-3-O-rutinoside
654.60
-1
9
17
267.66
8
Iristectorin A-6''-O-glucoside
654.60
-1.3
9
17
267.66
9
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