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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
Chelidonine (+)
353.40
2.2
1
6
60.39
0
(1S,2R,4S,5R,10S,13S,14R,17R)-13-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
426.50
-1.4
2
9
141.87
3
methyl (1S,2R,3S,4R,5R,6S,8R,11R,12R,15S,16S,21R,22R,23R,24S)-3,4,23,24-tetraacetyloxy-22-(acetyloxymethyl)-11-hydroxy-2,5,15,21-tetramethyl-9,19-dimethylidene-7,20-dioxahexacyclo[13.9.0.02,12.05,11.06,8.016,22]tetracos-17-ene-6-carboxylate
786.90
3.3
1
15
199.79
13
methyl 2-[(1R,2R,6R,7R,10S,12R,14R,15S,16S,17R,18S,19R,20S)-19-acetyloxy-12-ethyl-6-(furan-3-yl)-20-hydroxy-7,15,17-trimethyl-18-[(E)-2-methylbut-2-enoxy]-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetate
684.80
3.2
1
12
149.19
10
(1R,2E,6R,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
316.40
3.2
0
3
38.83
0
[(1S,4aS,6S,7R,7aS)-4a,6-dihydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate
498.60
1.9
2
10
141.12
13
[(1S,4aS,6S,7R,7aS)-6-acetyloxy-4-(ethoxymethyl)-4a-hydroxyspiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate
384.40
0.3
1
8
103.82
9
(1S,2R,3R,4S,7S,10S,12S,13R,14R,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,10,13,20-pentahydroxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icos-8-en-5-one
490.50
-1.3
5
10
162.35
1
(5R,9R,10R,13S,14S,17S)-17-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
516.80
5.6
2
5
75.99
5
(9S,15R,17S)-4-hydroxy-5-methoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3(8),4,6,22,25-hexaen-19-one
423.50
4
1
6
68.23
1
(2R,3R)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
464.40
0.7
6
11
175.37
4
methyl 2-[(1R,3R,4R,5S,7S,8R,9R,10R,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9,10-dihydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
604.60
1
2
12
168.03
8
(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
341.31
-1
5
9
152.63
5
(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2R,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]oxyacetonitrile
503.50
-3.1
8
14
231.78
8
3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
756.70
-2.2
12
20
328.35
9
(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-17-[(1S,2R,3R)-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
472.70
5.1
3
4
77.76
2
(2R)-3-[(1R,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one
316.40
4
1
3
54.37
7
Cynodontin
286.24
2.9
4
6
115.06
0
(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one
384.40
3.1
3
7
105.45
2
6-hydroxy-10-(6-hydroxy-1,3-benzodioxol-5-yl)-7H-[2]benzofuro[5,6-g][1,3]benzodioxol-9-one
380.30
3.1
2
8
103.68
1
H-Ala-Leu-Glu-Pro-OH
428.50
-4.3
5
8
179.13
11
H-Val-Ile-Lys-Pro-OH
455.60
-3.1
5
7
167.85
13
4-[(2R,3R)-3-(hydroxymethyl)-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
344.40
2.1
3
6
88.38
5
(1R,4S,5R,10R,13R,14R,15S,19S,22R)-19-hydroperoxy-4,7,7,10,13,18,18-heptamethyl-24-oxahexacyclo[13.7.2.01,14.04,13.05,10.017,22]tetracos-16-ene
456.70
7.7
1
3
38.69
1
(2R,8S)-5-hydroxy-2-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
422.50
4.5
3
6
96.22
4
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