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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
3-[14-(2,5-Dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione
472.60
6.2
3
7
128.97
15
Methylmethionine, DL-
163.24
-1.7
1
3
66.15
3
Caffeoquinone
178.14
-0.1
1
4
71.44
2
2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-1-ol
428.70
10.2
1
1
20.23
2
(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
440.70
7.1
1
2
37.3
0
3',6-Dihydroxy-2,4,4'-trimethoxybenzophenone
304.29
3
2
6
85.22
5
4,7-Dihydroxy-2-(2-hydroxypropan-2-yl)-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one
396.40
4.7
3
6
100.13
3
Quercetin-7-o-rutinoside
610.50
-1.3
10
16
269.43
6
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
552.90
13.2
1
1
20.23
13
(6Z,8E,10Z,12E,14E,16E,18E,20E,22Z,24E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
536.90
15.6
0
0
0
16
(6Z,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
536.90
15.6
0
0
0
16
(6Z,8E,10Z,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
536.90
15.6
0
0
0
16
(4R,7S)-7,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
308.40
3.2
2
5
75.99
1
(1S,5R,8R)-2-hydroxy-8-[(E)-3-hydroxy-4-methylhex-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
282.37
1.3
2
4
66.76
4
3-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-7-[(2S,3R,4S,5S,6R)-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
1507.30
-2.2
19
38
610.69
29
Methyl cis-ferulate
208.21
1.8
1
4
55.76
4
4-Hydroxy-beta-ionone
208.30
1.4
1
2
37.3
2
[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl] dodecanoate
1225.50
6.3
9
25
353.27
25
[(2S,3R,4R,5R,6S)-4-hydroxy-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-propanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl] dodecanoate
1239.50
6.8
9
25
353.27
26
[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-butanoyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl] dodecanoate
1253.50
7.2
9
25
353.27
27
(2R,3R)-2-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
540.60
3.1
5
9
138.07
12
(4R)-4-[(3R)-3-[(6-O-D-Apio-I(2)-D-furanosyl-I(2)-D-glucopyranosyl)oxy]butyl]-3,5,5-trimethyl-2-cyclohexen-1-one
504.60
-1.5
6
11
175.37
9
(E)-heptadec-15-en-12-ynoic acid
264.40
5.9
1
2
37.3
11
6-[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
430.40
1.7
5
9
149.82
3
(2S)-2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-methoxy-1-benzofuran-3-one
302.28
2
3
6
96.22
3
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