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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
Pentadecyl tritriacontanoate
|
705.30
|
23.9
|
0
|
2
|
26.3
|
46
|
|
|
(1S,2S,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
|
602.90
|
9.3
|
4
|
4
|
80.92
|
10
|
|
|
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
|
618.90
|
9
|
4
|
5
|
97.99
|
11
|
|
|
Lupinifolin
|
406.50
|
5.6
|
2
|
5
|
75.99
|
3
|
|
|
1-[2,4-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-(4-methoxyphenyl)propan-1-one
|
596.60
|
-0.9
|
8
|
14
|
225.06
|
11
|
|
|
(1S,4aS,7aS)-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
|
358.34
|
-1.2
|
5
|
9
|
145.91
|
4
|
|
|
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
|
356.30
|
2.2
|
2
|
7
|
98.36
|
3
|
|
|
[(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate
|
352.40
|
0.8
|
1
|
6
|
82.06
|
7
|
|
|
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxane-3,4,5-triol
|
314.37
|
0.5
|
4
|
6
|
99.38
|
5
|
|
|
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
|
528.80
|
7.7
|
1
|
5
|
72.83
|
4
|
|
|
9,11-Dehydro-beta-boswellic acid
|
454.70
|
8
|
2
|
3
|
57.53
|
1
|
|
|
Methyl 2-(11,12-dihydroxy-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-4-yl)acetate
|
306.22
|
0
|
2
|
8
|
123.27
|
3
|
|
|
2-[(4S,5R,7S,8S,20S)-16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,14-tetraoxatetracyclo[10.6.1.14,8.015,19]icosa-1(18),15(19),16-trien-11-yl]acetic acid
|
622.40
|
-1.2
|
8
|
18
|
293.34
|
6
|
|
|
[(1S,17R,18S,20R,21S)-4,6,7,11,12,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate
|
624.50
|
-2.3
|
10
|
18
|
299.66
|
4
|
|
|
4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid
|
652.50
|
-1.6
|
10
|
19
|
328.48
|
11
|
|
|
Flavanone
|
224.25
|
3.2
|
0
|
2
|
26.3
|
1
|
|
|
3-[(2,3-Dihydroxy-4-propan-2-ylphenyl)methyl]-6-propan-2-ylbenzene-1,2-diol
|
316.40
|
4.7
|
4
|
4
|
80.92
|
4
|
|
|
methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3S,5S)-3-hydroxy-5-[(2R)-1-hydroxypropan-2-yl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
|
574.60
|
-0.8
|
6
|
13
|
201.67
|
12
|
|
|
methyl (4S,5E,6S)-5-ethylidene-4-[2-[(1S,2R,3S,4S)-3-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-2-methylcyclopentyl]oxy-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
|
574.60
|
-0.8
|
6
|
13
|
201.67
|
12
|
|
|
(4S,5E,6S)-5-ethylidene-4-[2-[(1S,2R,3S,4S)-3-[[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxymethyl]-4-[(2R)-1-hydroxypropan-2-yl]-2-methylcyclopentyl]oxy-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
|
946.90
|
-2.3
|
10
|
23
|
353.65
|
20
|
|
|
(1S,5S,6E,7S,14R,15S,16S,17R)-6-ethylidene-16-(hydroxymethyl)-14,17-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8,12-trioxatricyclo[13.2.1.05,10]octadec-9-ene-3,11-dione
|
542.60
|
-0.3
|
5
|
12
|
181.44
|
4
|
|
|
(5R,6S,8S,9R,10S,15S,16E,17S)-16-ethylidene-8-hydroxy-5,9-dimethyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,12,18-trioxatricyclo[13.4.0.06,10]nonadec-1(19)-ene-2,13-dione
|
542.60
|
-0.3
|
5
|
12
|
181.44
|
3
|
|
|
methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3S,5S)-3-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentyl]methoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
|
1123.10
|
-3.6
|
12
|
28
|
421.8
|
24
|
|
|
Nudifloside D
|
574.60
|
-0.8
|
6
|
13
|
201.67
|
12
|
|
|
18a-Glycyrrhetinic Acid 3-O-b-D-Glucuronide
|
646.80
|
5.1
|
5
|
10
|
170.82
|
4
|
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