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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
[(1R,2S,5S,6S,9S,10R,12S,13R,16S)-6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate
|
454.70
|
5.4
|
1
|
4
|
41.57
|
5
|
|
|
Jaceoside
|
492.40
|
0.8
|
6
|
12
|
188.51
|
6
|
|
|
(5s,6s)-5,6-Dihydro-3,8,10-trihydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-hydroxymethyl-2,4-dimethoxy-7h-benzo[c]xanthen-7-one
|
508.50
|
3.1
|
5
|
10
|
159.05
|
5
|
|
|
Styraxlignolide D
|
520.50
|
1.5
|
5
|
11
|
164.37
|
9
|
|
|
methyl (1S,4aR,5S,6R,6aR,7S,11aS,11bS)-1,5,6-triacetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
|
520.60
|
2.6
|
1
|
10
|
138.57
|
8
|
|
|
Sulfuric Acid
|
98.08
|
-1.4
|
2
|
4
|
82.98
|
0
|
|
|
[(1S,2S,3R,4R,7R,8S,12S,13S,14S,17S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate
|
543.00
|
1.7
|
1
|
10
|
137.96
|
6
|
|
|
[(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone
|
544.60
|
4.4
|
0
|
6
|
77.54
|
5
|
|
|
(1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
|
658.60
|
1.3
|
7
|
15
|
238.97
|
11
|
|
|
1-O-Deacetyl-1-O-tigloylohchinolide B
|
664.80
|
5.2
|
0
|
10
|
127.57
|
9
|
|
|
(1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
|
672.60
|
1.6
|
6
|
15
|
227.97
|
12
|
|
|
[(1R,2R,4S,6R,9E,11S,12S)-11-benzoyloxy-12-(benzoyloxymethyl)-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-2-yl] pyridine-3-carboxylate
|
681.80
|
5.5
|
1
|
10
|
133.78
|
12
|
|
|
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
|
724.90
|
1.1
|
7
|
13
|
196.99
|
4
|
|
|
(10S)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-10-[(9R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-6-methyl-10H-anthracen-9-one
|
783.00
|
13.1
|
4
|
8
|
133.52
|
13
|
|
|
Methyl propyl ether
|
74.12
|
1.2
|
0
|
1
|
9.23
|
2
|
|
|
Pyrolaside B
|
854.80
|
-1
|
14
|
21
|
347.83
|
12
|
|
|
Procyanidin C2
|
866.80
|
3.3
|
15
|
18
|
331.14
|
5
|
|
|
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-10-benzoyloxy-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
|
1107.20
|
2.4
|
11
|
22
|
347.58
|
14
|
|
|
3-Butenal, 2-methyl-
|
84.12
|
1
|
0
|
1
|
17.07
|
2
|
|
|
cis-Bicyclo[3.2.0]-hept-6-ene
|
94.15
|
2.4
|
0
|
0
|
0
|
0
|
|
|
Crocusatin J
|
184.23
|
0.1
|
2
|
3
|
57.53
|
1
|
|
|
(5E)-cyclopentadec-5-en-1-one
|
222.37
|
5
|
0
|
1
|
17.07
|
0
|
|
|
(1S,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
|
157.21
|
-0.5
|
2
|
3
|
43.7
|
1
|
|
|
(1S,4aR,7R,8aR)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-decalin-1-ol
|
240.38
|
3
|
2
|
2
|
40.46
|
1
|
|
|
Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate
|
254.28
|
1
|
3
|
5
|
86.99
|
5
|
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