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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
Methylsuccinic acid
|
132.11
|
-0.2
|
2
|
4
|
74.6
|
3
|
|
|
cis-Martynoside
|
652.60
|
0.1
|
7
|
15
|
223.29
|
13
|
|
|
Gingerglycolipid A
|
676.80
|
1.2
|
8
|
14
|
225.06
|
23
|
|
|
[(1S,2S,3aR,5R,6E,9S,10R,11R,12S,13E)-3a,9,10,11,12-pentaacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
|
698.80
|
4.5
|
0
|
13
|
174.87
|
13
|
|
|
4-Isothiocyanato-1-(methylthio)-1-butene
|
159.30
|
2.9
|
0
|
3
|
69.75
|
4
|
|
|
1-O-[(2R,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate
|
738.70
|
0.4
|
4
|
18
|
237.57
|
17
|
|
|
cis-1,2,3,5,6,7,8,8a-Octahydro-1,8a-dimethyl-7-(1-methylethylidene)naphthalene
|
204.35
|
4.5
|
0
|
0
|
0
|
0
|
|
|
Ligurobustoside N
|
754.70
|
-1.2
|
10
|
18
|
283.98
|
13
|
|
|
Samioside
|
756.70
|
-1.7
|
11
|
19
|
304.21
|
14
|
|
|
Hydropiperoside
|
780.70
|
1.9
|
8
|
17
|
268.43
|
17
|
|
|
beta-Acetyldigoxin
|
823.00
|
1.8
|
5
|
15
|
209.13
|
9
|
|
|
Epicatechin-(4beta->8)-epicatechin-(2beta->7,4beta->8)-catechin
|
864.80
|
3.3
|
14
|
18
|
320.14
|
4
|
|
|
(2R,3R,4R,5R,6S)-2-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-1-[(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-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol
|
889.10
|
0.9
|
11
|
17
|
277.91
|
12
|
|
|
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
|
901.00
|
-1.4
|
8
|
19
|
279.05
|
12
|
|
|
cassiaside C2
|
920.80
|
-4.3
|
14
|
25
|
396.5
|
13
|
|
|
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,7S,8R,9R,10R,12R,13R,14R,17S)-7,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
|
961.10
|
0.5
|
13
|
19
|
318.37
|
13
|
|
|
3-Furaldehyde
|
96.08
|
0.5
|
0
|
2
|
30.21
|
1
|
|
|
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
|
998.90
|
4.2
|
7
|
21
|
310.03
|
24
|
|
|
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(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]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6a-formyl-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
|
1103.20
|
-0.3
|
13
|
23
|
370.97
|
13
|
|
|
(2S,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
|
1183.30
|
-3.2
|
15
|
27
|
414.21
|
13
|
|
|
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-7-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
|
1195.30
|
-5.8
|
16
|
28
|
434.44
|
13
|
|
|
(3I(2),4I+/-,16I+/-,22I+/-)-16,28-Dihydroxy-22-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-23-oxoolean-12-en-3-yl O-I(2)-D-galactopyranosyl-(1a2)-O-[O-I(2)-D-glucopyranosyl-(1a2)-I+/--L-arabinopyranosyl-(1a3)]-I(2)-D-glucopyranosiduronic acid
|
1203.30
|
0.1
|
14
|
26
|
417.5
|
16
|
|
|
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
|
1203.30
|
0.1
|
14
|
26
|
417.5
|
16
|
|
|
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate
|
1207.10
|
-0.8
|
11
|
30
|
437.1
|
28
|
|
|
[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-propyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate
|
1239.50
|
6.7
|
9
|
25
|
353.27
|
25
|
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