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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
3b-Acetoxycholest-5,24-diene
426.70
8.7
0
2
26.3
6
Levocarnitine
161.20
-0.2
1
3
60.36
3
(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-(4-hydroxy-3-methoxyphenoxy)-2-(hydroxymethyl)oxane-3,4-diol
434.40
-1.8
7
12
187.76
7
4-epi-scopadulcic acid B
438.60
5.2
1
5
80.67
4
(3S,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
446.50
3.9
0
8
81.68
9
19-Methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3(29),4,6,10(15),11,13,16(21),17,19,24,27-dodecaene-4,5,12-triol
454.50
6.5
3
5
79.15
1
(2R,3R,4S,5S,6R)-2-[[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
480.50
0.5
6
11
167.53
6
3-[[(2R,3S,4S,5R,6S)-6-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
518.40
0.6
6
13
217.35
7
Prolycopene
536.90
15.6
0
0
0
16
[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8-triacetyloxy-12,13-dihydroxy-5,9-dimethyl-2-prop-1-en-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-10-yl] acetate
550.60
0.6
2
11
154.89
9
Taxumairol W
568.60
-0.9
3
12
175.12
9
Picropodophyllin-|A-D-glucoside
576.50
0.4
4
13
171.83
7
(2R)-4-[(2S,13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
622.90
9.7
3
7
105.45
25
4beta-(2-Aminoethylthio)epicatechin 3-gallate
517.50
1.9
8
12
228.46
7
[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7-acetyloxy-5-benzoyloxy-2-ethenyl-6,10,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
634.70
4.7
3
10
156.66
9
[2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate
635.00
15.1
1
5
72.83
37
10-Hydroxyneooleuropein
678.60
-0.5
9
16
262.36
15
[(1S,2S,3S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate
715.70
4.4
1
13
173.85
13
Picropodophyllin-4-O-|A-D-glucopyranosyl-(1 inverted exclamation marku6)-|A-D-glucopyranoside
738.70
-1.7
7
18
250.98
10
3-[(2S,3R,4S,5R,6R)-4,5-Dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
740.70
-2
11
19
308.12
8
(1S,4R,7S,10S,13S,16S)-10-[(4-hydroxyphenyl)methyl]-24-methoxy-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
756.80
3
4
9
186.92
3
Aerothionin
818.10
1
4
10
160.3
9
Smilaside C
840.80
1.9
8
19
286.89
19
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
1233.30
0
14
27
426.73
17
[(3R,4R,5R,6S)-6-[[(3S,5R,8S,10S,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate
1347.40
-3.9
12
33
516.61
20
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