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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-[(8aS)-7-(3-hydroxy-4-methoxyphenyl)-8a-methyl-2,3,5,8-tetrahydro-1H-indolizin-6-yl]phenyl] acetate
393.50
3.4
1
5
59
5
(2S,3R,4S,5S,6R)-2-[(3S,6E)-8-hydroxy-3,7-dimethyloctadeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
472.70
5
5
7
119.61
17
(3S,3aS,5aR,6R,9R,9aS,9bS)-3,5a-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydro-2H-benzo[g][1]benzofuran-9-carbaldehyde
414.50
0.1
4
8
125.68
4
[(1S,2S,3aR,4S,5S,6Z,9R,11R,12Z,13aS)-4,11-diacetyloxy-3a,9-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
542.70
4.6
2
8
119.36
7
(14S)-3,7-dimethoxy-14-methyl-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-4,6-diol
379.40
4.4
2
5
62.16
2
3,4,6,11-Tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-5-ol
409.50
4.4
1
6
60.39
4
(4S)-4-[(E)-1-(1,3-benzodioxol-5-yl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
354.40
3.9
0
5
53.99
6
Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate
898.70
4.3
15
21
374.51
9
Gummiferin
847.00
4
18
309.44
11
CID 101835002
514.60
2.5
3
8
130.36
5
28-[2-O-(6-Deoxy-I+/--L-mannopyranosyl)-I(2)-L-arabinopyranosyl] (2I(2),3I(2),4I+/-)-3-(I(2)-D-glucopyranosyloxy)-2-hydroxyolean-12-ene-23,28-dioate
943.10
0.8
11
19
312.05
9
3-[[(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-[(2S)-6-methyl-2-[(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]oxyhept-5-en-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]methoxy]-3-oxopropanoic acid
1195.30
0
15
26
420.66
20
Malonylginsenoside Rc
1165.30
0.6
14
25
400.43
20
[(1R,2S,5S,7R,8R,9S,10S,11R,18R)-7-acetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate
434.50
2.1
2
7
102.29
4
[(3S,3aR,4R,5R,6R,7aS)-6-[(4S,5R,5aR,9aS)-4-acetyloxy-5,9a-dimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3H-pyrano[3,4-b]oxepin-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 3-methylbutanoate
658.70
2.2
1
13
181.94
10
Kaempferol 3-O-rhamnosyl-rutinoside
740.70
-2
11
19
308.12
8
8-[7-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-oxochromen-8-yl]-7-hydroxy-3-(2-oxochromen-7-yl)oxychromen-2-one
614.50
3.1
4
13
199.24
6
Edgeworoside C
468.40
1.5
4
10
159.8
3
(5R,7R,8S,10S)-8-hydroxy-10-methyl-7-propan-2-yl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-11-one
426.50
0
5
9
149.82
4
(5R,7S,8R,10S)-7-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]-5-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-11-one
558.60
-2.1
7
13
208.74
7
(5R,7R,8S,10S)-5,8-dihydroxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-11-one
264.32
1.6
2
4
70.67
1
sodium;[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate
989.10
10
20
332.49
13
[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
967.10
-0.1
11
20
329.66
13
[(1S,1'S,3'R,5R,6S,7S,9S,11R)-7,11-dihydroxy-3'-(hydroxymethyl)-4',4'-dimethyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate
408.50
0.6
3
7
113.29
3
(2R,3R,4S,5R,8R,9R,10R,14S,17S)-4-(hydroxymethyl)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
490.70
4.7
4
5
90.15
3
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