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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
|
834.80
|
2.4
|
4
|
20
|
275.64
|
21
|
|
|
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6bS,8aR,10R,12aS,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,7,8,8a,10,11,12,14b-decahydro-1H-picene-4a-carboxylate
|
939.10
|
-0.1
|
10
|
18
|
291.82
|
9
|
|
|
Notoginsenoside K
|
947.20
|
1.9
|
12
|
18
|
298.14
|
13
|
|
|
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1R,2S,4S,5'R,6S,6'R,7S,8S,9S,12S,13R,16S)-8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
|
973.10
|
-0.4
|
9
|
20
|
291.44
|
11
|
|
|
Cyclocumarol
|
322.40
|
3.7
|
0
|
4
|
48.67
|
2
|
|
|
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-3-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
|
1027.20
|
3.1
|
8
|
19
|
279.05
|
16
|
|
|
(3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-2-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylic acid
|
1103.20
|
-0.8
|
13
|
24
|
388.04
|
12
|
|
|
(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
|
1105.20
|
-0.8
|
14
|
24
|
391.2
|
12
|
|
|
[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-12-acetyloxy-8,14-dihydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
|
1221.40
|
0
|
8
|
26
|
343.66
|
20
|
|
|
[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
|
1369.50
|
-4.2
|
18
|
31
|
491.97
|
15
|
|
|
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-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-carboxylate
|
1395.50
|
-2.9
|
16
|
31
|
477.81
|
18
|
|
|
Dihydrogrindelaldehyde
|
306.50
|
4.9
|
0
|
2
|
26.3
|
2
|
|
|
Podofilox
|
414.40
|
2
|
1
|
8
|
92.68
|
4
|
|
|
(3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexene
|
162.27
|
4.6
|
0
|
0
|
0
|
2
|
|
|
(1R,4R,5R)-5-(hydroxymethyl)-1-oxodithiolan-4-ol
|
168.20
|
-1.1
|
2
|
5
|
102.04
|
1
|
|
|
(4aR,5R)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one
|
184.19
|
-1.1
|
2
|
4
|
66.76
|
1
|
|
|
(E,4R)-3,7-dimethyloct-2-ene-1,4,7-triol
|
188.26
|
0.5
|
3
|
3
|
60.69
|
5
|
|
|
(2Z,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-ene
|
214.26
|
2.9
|
0
|
2
|
18.46
|
1
|
|
|
(4R,5S)-5-(1,4-dihydroxy-2-methylbutan-2-yl)-4,5-dimethyloxolan-2-one
|
216.27
|
0.5
|
2
|
4
|
66.76
|
4
|
|
|
2-(4-Methylpyridin-3-yl)oxybenzene-1,4-diol
|
217.22
|
2
|
2
|
4
|
62.58
|
2
|
|
|
(1R,2R,7S,8R)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one
|
218.33
|
3.6
|
0
|
1
|
17.07
|
0
|
|
|
hyacinthacine C4
|
219.23
|
-2.2
|
5
|
6
|
104.39
|
1
|
|
|
1(10)E,5E-Germacradien-11-ol
|
222.37
|
3.6
|
1
|
1
|
20.23
|
1
|
|
|
(4aR,9S,9aR)-3,5,5,9-tetramethyl-4,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-ol
|
222.37
|
3.9
|
1
|
1
|
20.23
|
0
|
|
|
Phosphate Ion
|
94.97
|
-2.3
|
0
|
4
|
96.06
|
0
|
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