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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
18-Pentatriacontanone
|
506.90
|
16.8
|
0
|
1
|
17.07
|
32
|
|
|
[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
|
768.60
|
2.1
|
12
|
20
|
344.03
|
10
|
|
|
ligupurpuroside A
|
770.70
|
-1.6
|
11
|
19
|
304.21
|
13
|
|
|
[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
|
786.70
|
-2.1
|
12
|
20
|
324.44
|
14
|
|
|
Gitaloxin
|
808.90
|
2.1
|
5
|
15
|
209.13
|
9
|
|
|
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(4R,6aR,6bS,8S,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
|
813.00
|
2.5
|
9
|
14
|
228.22
|
8
|
|
|
[(1R,3R)-3-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl] acetate
|
825.00
|
2.6
|
7
|
15
|
234.43
|
11
|
|
|
Namonin C
|
885.00
|
-1.7
|
10
|
18
|
276.14
|
6
|
|
|
(3S,5S,8S,9S,10R,13S,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]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
|
887.10
|
1.7
|
9
|
17
|
263.75
|
9
|
|
|
Trigofoenoside A
|
903.10
|
0.4
|
11
|
18
|
287.14
|
12
|
|
|
CID 10440913
|
957.10
|
3.4
|
10
|
20
|
325.96
|
14
|
|
|
10-Nonadecanone
|
282.50
|
8.1
|
0
|
1
|
17.07
|
16
|
|
|
Ardisiacrispin B
|
1075.20
|
-0.6
|
12
|
22
|
342.9
|
11
|
|
|
[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-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
|
1091.20
|
-0.4
|
14
|
23
|
374.13
|
13
|
|
|
1-deuterio-2-phenyl(113C)ethanone
|
122.15
|
1.8
|
0
|
1
|
17.07
|
2
|
|
|
5-Ethenyl-2-methoxyphenol
|
150.17
|
2.4
|
1
|
2
|
29.46
|
2
|
|
|
1,3-Propanediol
|
76.09
|
-1
|
2
|
2
|
40.46
|
2
|
|
|
(3R)-5,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
|
194.18
|
2.1
|
2
|
4
|
66.76
|
0
|
|
|
Hirsutene
|
204.35
|
5
|
0
|
0
|
0
|
0
|
|
|
(1R,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol
|
205.21
|
-2.7
|
5
|
6
|
104.39
|
1
|
|
|
8-Hydroxybenzo[f][1]benzofuran-4,9-dione
|
214.17
|
2.5
|
1
|
4
|
67.51
|
0
|
|
|
Phenol, 4-methyl-2-(1,2,2-trimethylcyclopentyl)-
|
218.33
|
5.1
|
1
|
1
|
20.23
|
1
|
|
|
Ritigalin
|
223.29
|
2
|
0
|
3
|
62.68
|
3
|
|
|
cis-Thiarubrin C
|
230.40
|
4.1
|
0
|
2
|
50.6
|
3
|
|
|
1,2-Epoxy-10(14)-furanogermacren-6-one
|
246.30
|
2.2
|
0
|
3
|
42.74
|
0
|
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