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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'S,4'S,5'R,8R)-3',4',5-trihydroxy-5'-(hydroxymethyl)-2-(4-hydroxyphenyl)spiro[9H-furo[2,3-h]chromene-8,2'-oxolane]-4-one
414.40
1.3
5
9
149.82
2
[(2'R,3'S,4'R,8R)-3',4',5-trihydroxy-2-(4-hydroxyphenyl)-4-oxospiro[9H-furo[2,3-h]chromene-8,5'-oxolane]-2'-yl]methyl acetate
456.40
1.4
4
10
155.89
4
[(1R,8S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2,3-dimethylbutanoate
283.36
0.4
2
5
70
6
(1S,2R,6R,7R,10R,11S,16S,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione
486.50
0.6
2
9
132.5
1
methyl (2S)-2-[(1S,2R,5S,6S,10S,12S,13R,15S,16R,18S,19S)-18-acetyloxy-6-(furan-3-yl)-15-hydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate
558.60
0.7
2
11
162.1
6
(1S,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
376.36
-1.7
6
10
166.14
4
(1S,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
376.36
-1.7
6
10
166.14
4
7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-14-hydroxy-6,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
462.40
0.6
4
12
178.26
5
[(2'R,3'S,4'R,8S)-3',4',5-trihydroxy-2-(4-hydroxyphenyl)-4-oxospiro[9H-furo[2,3-h]chromene-8,5'-oxolane]-2'-yl]methyl acetate
456.40
1.4
4
10
155.89
4
(1R,4R,9S)-2-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-6-en-8-one
261.36
1.4
1
3
40.54
0
(1S,4S,6R,9S,15R)-15-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione
291.40
0.5
1
4
57.61
0
9-O-Acetyl-fargesol
446.50
2.5
1
8
92.68
10
Fargesol
404.50
1.9
2
7
86.61
8
[(2S,3R,4S)-2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate
418.40
2.5
1
8
92.68
9
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
809.00
5.5
7
13
204.83
12
2-[(5R,10S,13S,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
456.70
7.5
2
3
57.53
5
(2R,3R,4S,5S,6R)-2-[(1R,2S,5R)-5-[(2R)-1,2-dihydroxypropan-2-yl]-2-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
350.40
-1.2
6
8
139.84
5
(2S,3R,4S,5S,6R)-2-[4-[(2R)-2,3-dihydroxypropyl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
360.36
-1.6
6
9
149.07
7
(2S,3R,4S,5S,6R)-2-[4-[(2S)-2,3-dihydroxypropyl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
360.36
-1.6
6
9
149.07
7
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol
464.40
-2.4
7
13
196.99
8
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-2-methoxyphenoxy)oxane-3,4,5-triol
434.40
-2.4
7
12
187.76
7
[(1R,3R,4R,5R,7S,8S,9R,10Z,12S,13S,14S)-8,9,13-trihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] acetate
408.50
0.5
3
7
116.59
2
(+)-N-Methylephedrine
179.26
1.7
1
2
23.47
3
6-Deoxo-28-norteasterone
420.70
6.9
3
3
60.69
5
3-Dehydro-6-deoxo-28-norteasterone
418.70
6.4
2
3
57.53
5
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