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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
Ligustroflavone
|
724.70
|
-1.9
|
10
|
18
|
287.89
|
8
|
|
|
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
|
738.90
|
1.7
|
7
|
13
|
196.99
|
5
|
|
|
[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
|
744.70
|
-2.7
|
9
|
19
|
297.89
|
10
|
|
|
methyl (1R,2S,3R,6R,8S,9S,13S,14S,15R,16S,17R)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
|
768.80
|
0.1
|
6
|
18
|
271.34
|
11
|
|
|
(6aS)-10-[(2R,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
|
781.00
|
4.3
|
8
|
13
|
215.83
|
7
|
|
|
methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3-ethyl-4-methylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
|
782.80
|
0.5
|
6
|
18
|
271.34
|
12
|
|
|
5-Desgalloylstachyurin
|
784.50
|
0.1
|
14
|
22
|
388.42
|
1
|
|
|
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,6aR,6bS,8S,8aS,14bS)-8-hydroxy-8a-(hydroxymethyl)-14-methoxy-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]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
|
797.00
|
3.7
|
8
|
13
|
207.99
|
7
|
|
|
[(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxycarbonylphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
|
798.60
|
-2
|
14
|
23
|
389.81
|
13
|
|
|
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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
|
813.00
|
1.9
|
10
|
15
|
256.29
|
8
|
|
|
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
|
824.70
|
5.9
|
5
|
17
|
255.02
|
16
|
|
|
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2R,10R,11R,16R,19S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methylbut-2-enyl)-18,20-dioxahexacyclo[17.2.1.01,14.02,11.05,10.015,19]docosan-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
|
943.10
|
2.1
|
10
|
18
|
276.14
|
10
|
|
|
Eclalbasaponin III
|
959.10
|
1.9
|
12
|
19
|
315.21
|
10
|
|
|
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-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
|
975.10
|
0.3
|
13
|
20
|
335.44
|
11
|
|
|
Tricolorin A
|
1023.20
|
5.1
|
7
|
21
|
294.35
|
17
|
|
|
[(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] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-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
|
1121.30
|
-0.8
|
15
|
24
|
394.36
|
13
|
|
|
(114C)hexanoic acid
|
118.15
|
1.9
|
1
|
2
|
37.3
|
4
|
|
|
Penangin
|
131.20
|
0.3
|
1
|
2
|
54.4
|
2
|
|
|
1-(1H-Imidazol-5-YL)-2-methylpropan-2-amine
|
139.20
|
-0.1
|
2
|
2
|
54.7
|
2
|
|
|
(4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-one
|
154.21
|
1.1
|
1
|
2
|
37.3
|
0
|
|
|
3,5-Dimethoxy-2-methylpyran-4-one
|
170.16
|
0.9
|
0
|
4
|
48.67
|
2
|
|
|
(S)-sulforaphane
|
177.30
|
1.4
|
0
|
4
|
80.73
|
5
|
|
|
Crocusatin L
|
184.23
|
-0.3
|
2
|
3
|
57.53
|
1
|
|
|
cis-4-Hydroxymellein
|
194.18
|
1.3
|
2
|
4
|
66.76
|
0
|
|
|
4,5,6-Trihydroxy-7-methylphthalide
|
196.16
|
0.6
|
3
|
5
|
86.99
|
0
|
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