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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
[(3S,5aS,6S,7R,9aS)-6-[2-[(3S,5aS,6S,7S,9aS)-7-acetyloxy-3-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-7-acetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate
|
636.90
|
5.4
|
1
|
9
|
117.59
|
9
|
|
|
(2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17S)-13,14,17-trihydroxy-15-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
|
638.80
|
1.9
|
7
|
10
|
169.3
|
4
|
|
|
(1S,5E,7R,8S,9R,10R,11R,12R,16S,17R,18S,22R,26S,27R,28R)-8-[(1Z)-buta-1,3-dienyl]-22,27-dihydroxy-20-(hydroxymethyl)-16,24,28-trimethyl-10-[(1E,3E,5E)-nona-1,3,5-trienyl]-2,14-dioxaheptacyclo[14.13.0.01,17.07,12.09,11.018,27.022,26]nonacosa-5,19,24-triene-3,13,23-trione
|
710.90
|
5.6
|
3
|
8
|
130.36
|
8
|
|
|
Prosapogenin A
|
722.90
|
3
|
6
|
12
|
176.76
|
5
|
|
|
3-[4-[(2S,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]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
|
724.70
|
-1.5
|
10
|
18
|
287.89
|
8
|
|
|
(2S)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one
|
726.90
|
1.5
|
8
|
13
|
215.83
|
10
|
|
|
7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
|
742.60
|
-2.6
|
12
|
20
|
328.35
|
10
|
|
|
Chantriolide A
|
764.80
|
-0.8
|
5
|
16
|
240.64
|
10
|
|
|
Lapathoside C
|
810.70
|
1.3
|
8
|
18
|
277.66
|
18
|
|
|
rotundifolioside A
|
913.10
|
1.8
|
10
|
17
|
266.91
|
8
|
|
|
(3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-1-[(2S,4R,5S)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-1-oxopropan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
|
1061.20
|
-2.2
|
12
|
23
|
359.97
|
13
|
|
|
[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate
|
1389.50
|
-1.6
|
14
|
31
|
463.65
|
25
|
|
|
Eranthisaponin A
|
1545.70
|
-5.1
|
21
|
36
|
571.12
|
20
|
|
|
phenylmethan(18O)ol
|
110.14
|
1.1
|
1
|
1
|
20.23
|
1
|
|
|
(1S,4R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-ene
|
136.23
|
3.6
|
0
|
0
|
0
|
0
|
|
|
(R)-Dimethyl 2-hydroxysuccinate
|
162.14
|
-0.7
|
1
|
5
|
72.83
|
5
|
|
|
(R)-2-Isopropylamino-3-mercapto-propionic acid
|
163.24
|
-1.8
|
3
|
4
|
88.13
|
4
|
|
|
2-Cyclohexen-1-one, 2-(1-hydroxy-1-methylethyl)-5-methyl-, (5R)-
|
168.23
|
1.6
|
1
|
2
|
37.3
|
1
|
|
|
(2E,4S)-3,7-dimethylocta-2,6-diene-1,4-diol
|
170.25
|
1.8
|
2
|
2
|
40.46
|
4
|
|
|
Phenol, isobutylenated
|
148.20
|
3.5
|
1
|
1
|
20.23
|
2
|
|
|
Actinidiolide
|
178.23
|
2
|
0
|
2
|
26.3
|
0
|
|
|
Methyl Dec-9-ynoate
|
182.26
|
3.1
|
0
|
2
|
26.3
|
8
|
|
|
(6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one
|
184.23
|
0.3
|
2
|
3
|
57.53
|
1
|
|
|
Hydroxycaffeic acid
|
196.16
|
1
|
4
|
5
|
97.99
|
2
|
|
|
threo-Guaiacylglycerol
|
214.21
|
-0.6
|
4
|
5
|
90.15
|
4
|
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