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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester
|
1089.20
|
-0.5
|
13
|
24
|
388.04
|
11
|
|
|
Medicoside J
|
1075.20
|
-0.7
|
13
|
23
|
370.97
|
11
|
|
|
Medicoside C
|
899.10
|
1.6
|
10
|
17
|
274.75
|
9
|
|
|
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
|
899.10
|
1.6
|
10
|
17
|
274.75
|
9
|
|
|
N-Acetoacetyl-deacetylcolchicine
|
441.50
|
1.4
|
1
|
7
|
100.16
|
7
|
|
|
2,3-Dihydroflavon-3-ol
|
240.25
|
2.4
|
1
|
3
|
46.53
|
1
|
|
|
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside
|
528.60
|
-0.3
|
6
|
11
|
183.21
|
6
|
|
|
(1R,2S,5R,6R)-2-[(3S,3aS,4S,7aR)-4,7a-dimethyl-1-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde
|
528.60
|
-0.3
|
6
|
11
|
183.21
|
6
|
|
|
[5-Acetyloxy-6-benzamido-15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate
|
620.80
|
5.4
|
1
|
7
|
97.47
|
8
|
|
|
(1R,10R,12S)-4,5,12-trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene
|
301.40
|
2.4
|
0
|
4
|
30.93
|
3
|
|
|
4,5,12-Trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-8-ol
|
317.40
|
1.8
|
1
|
5
|
51.16
|
3
|
|
|
methyl (4S,5E,6S)-5-(2-hydroxyethylidene)-4-[2-[2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
|
718.70
|
-3.5
|
10
|
19
|
301.05
|
15
|
|
|
10-Hydroxyoleoside 11-methyl ester
|
420.40
|
-3.3
|
6
|
12
|
192.44
|
8
|
|
|
[(3aR,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-[(3aS,5R)-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-azulen-5-yl]prop-2-enoate
|
682.70
|
-0.7
|
5
|
13
|
206.35
|
9
|
|
|
[(3S,3aR,4S,9aS,9bR)-3,6-dimethyl-2,7-dioxo-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-[(3aS,5R)-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-azulen-5-yl]prop-2-enoate
|
684.70
|
-0.6
|
5
|
13
|
206.35
|
9
|
|
|
(2R,3R,4S,5S,6R)-2-[4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
|
372.50
|
0.1
|
5
|
7
|
119.61
|
5
|
|
|
(1R,2S,4S,6R,7R,8S)-6-ethyl-6-(hydroxymethyl)-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
|
358.40
|
1.1
|
2
|
5
|
71.03
|
3
|
|
|
Scoparinol
|
426.60
|
5.7
|
2
|
4
|
66.76
|
8
|
|
|
1-[3-(7-Methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one
|
303.31
|
1.7
|
0
|
5
|
65.07
|
4
|
|
|
1-Ethylsulfinylsulfinylethane
|
154.30
|
-0.5
|
0
|
4
|
72.56
|
3
|
|
|
(3R,5R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S,6R)-5-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
|
885.00
|
1.2
|
9
|
17
|
263.75
|
9
|
|
|
5,7-Dihydroxy-3-methoxy-2-phenyl-2,3-dihydrochromen-4-one
|
286.28
|
2.7
|
2
|
5
|
75.99
|
2
|
|
|
(2S,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
|
302.28
|
2.2
|
3
|
6
|
96.22
|
2
|
|
|
Diiodoacetic acid
|
311.84
|
1.3
|
1
|
2
|
37.3
|
1
|
|
|
2-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
|
466.40
|
-0.1
|
8
|
12
|
206.6
|
4
|
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