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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
(E)-1-phenylhex-1-en-4-yn-3-one
|
170.21
|
3.1
|
0
|
1
|
17.07
|
2
|
|
|
Cynarasaponin E
|
811.00
|
3
|
9
|
15
|
253.13
|
8
|
|
|
(3I(2),5I+/-,6I(2),25R)-6-Hydroxyspirostan-3-yl O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-xylopyranosyl-(1a3)]-O-I(2)-D-glucopyranosyl-(1a4)-I(2)-D-galactopyranoside
|
1051.20
|
-1.7
|
13
|
23
|
355.29
|
11
|
|
|
I(2)-D-Galactopyranoside, (3I(2),5I+/-,6I(2),25R)-6-hydroxyspirostan-3-yl O-I(2)-D-glucopyranosyl-(1a3)-O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-xylopyranosyl-(1a3)]-O-I(2)-D-glucopyranosyl-(1a4)-
|
1213.30
|
-3.3
|
16
|
28
|
434.44
|
14
|
|
|
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
|
494.40
|
0.3
|
8
|
13
|
219.74
|
5
|
|
|
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
|
610.50
|
-0.6
|
10
|
16
|
269.43
|
5
|
|
|
[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-16-hydroxy-4,6,8-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-methoxybenzoate
|
555.70
|
3.1
|
1
|
8
|
86.69
|
9
|
|
|
(1S,2R,3R,4S,5S,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19,21-triol
|
451.60
|
-0.7
|
3
|
8
|
100.85
|
4
|
|
|
(1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol
|
449.60
|
0.8
|
1
|
7
|
69.62
|
5
|
|
|
(1S,4aS,5R)-5-[(Z)-3-[(2S)-2-[[(5R,8R,8aS)-8-carboxy-5,8a-dimethyl-2-methylidene-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]methyl]-3-methylcyclohex-3-en-1-yl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
|
604.90
|
9.9
|
2
|
4
|
74.6
|
7
|
|
|
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-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,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
|
756.70
|
-2.2
|
12
|
20
|
328.35
|
9
|
|
|
(5S)-5-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
|
356.40
|
3.6
|
0
|
4
|
36.92
|
4
|
|
|
(2S,3R,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-[(2R,3R,4S,5S,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-3-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid
|
795.00
|
3.4
|
9
|
14
|
236.06
|
7
|
|
|
[(1S)-2-methyl-4-oxo-3-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
|
372.50
|
4.4
|
0
|
5
|
69.67
|
8
|
|
|
5-hydroxy-2-[2-hydroxy-4-[5-hydroxy-2-[5-hydroxy-8-(4-methylpent-3-enyl)-4-oxo-3,8-dihydro-2H-pyrano[2,3-h]chromen-2-yl]phenoxy]phenyl]-8-(4-methylpent-3-enyl)-3,8-dihydro-2H-pyrano[2,3-h]chromen-4-one
|
798.90
|
10.5
|
4
|
11
|
161.21
|
10
|
|
|
methyl (6R,7S,8R)-10-methoxy-6-(4-methoxyphenyl)-8-[(2S)-2-(2-methylpropanoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate
|
658.70
|
5.6
|
1
|
10
|
138.93
|
9
|
|
|
methyl (6R,7S,8R)-10-methoxy-6-(4-methoxyphenyl)-8-[(2R)-2-(2-methylpropanoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate
|
658.70
|
5.6
|
1
|
10
|
138.93
|
9
|
|
|
methyl (6R,7R,8S)-10-methoxy-6-(4-methoxyphenyl)-8-[(2R)-2-(2-methylpropanoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate
|
658.70
|
5.6
|
1
|
10
|
138.93
|
9
|
|
|
methyl (6R,7R,8S)-10-methoxy-6-(4-methoxyphenyl)-8-[(2S)-2-(2-methylpropanoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate
|
658.70
|
5.6
|
1
|
10
|
138.93
|
9
|
|
|
[(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
|
488.60
|
1.5
|
3
|
8
|
130.36
|
6
|
|
|
(10aS)-7,10a-dihydroxy-3,11-dimethyl-1,2-dihydrocyclopenta[b]anthracene-5,10-dione
|
308.30
|
1.1
|
2
|
4
|
74.6
|
0
|
|
|
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(1,3-benzodioxol-5-yl)-4-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
|
534.50
|
0.1
|
5
|
12
|
165.76
|
7
|
|
|
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethenyl]chromen-4-one
|
458.40
|
1.4
|
6
|
10
|
170.05
|
4
|
|
|
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
|
738.90
|
1.9
|
7
|
13
|
196.99
|
6
|
|
|
(E)-7-hydroxy-26-methyltriacont-26-en-4-one
|
464.80
|
12.2
|
1
|
2
|
37.3
|
26
|
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