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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
Lyciumoside II
|
792.90
|
0.4
|
11
|
17
|
277.91
|
20
|
|
|
alpha-Acetyldigoxin
|
823.00
|
1.8
|
5
|
15
|
209.13
|
9
|
|
|
CID 11766338
|
927.10
|
3
|
10
|
18
|
291.82
|
10
|
|
|
CID 11766372
|
938.70
|
2.4
|
15
|
26
|
444.18
|
9
|
|
|
(1R,2R,4aS,6aR,6aS,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-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
|
943.10
|
1.6
|
11
|
18
|
294.98
|
9
|
|
|
Polygalasaponin LII
|
959.10
|
0.8
|
12
|
19
|
315.21
|
10
|
|
|
N-[10-(13,14-Methylenedioxyphenyl)-7(E),9(Z)-pentadienoyl]-pyrrolidine
|
271.31
|
3.1
|
0
|
3
|
38.77
|
3
|
|
|
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate
|
606.60
|
3.3
|
4
|
12
|
174.35
|
10
|
|
|
[(1S,3R,13S,14R,17S,18R,19R,20S,21S,23R,24R,25S)-18,21-diacetyloxy-19,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
|
677.60
|
-1.1
|
3
|
16
|
231.38
|
7
|
|
|
[(3S,5aS,6S,7S,9aS)-6-[2-[(3S,5aS,6S,7R,9aS)-3,7-diacetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-7-acetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate
|
678.90
|
6
|
0
|
10
|
123.66
|
11
|
|
|
1,2,3,4,6-PENTA-O-BENZOYL-beta-D-GLUCOPYRANOSE
|
700.70
|
8.9
|
0
|
11
|
140.73
|
16
|
|
|
Gentianose
|
504.40
|
-5.8
|
11
|
16
|
268.68
|
8
|
|
|
Cerebroside C
|
754.10
|
11
|
7
|
9
|
168.94
|
33
|
|
|
methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
|
795.00
|
4.8
|
2
|
11
|
133.87
|
10
|
|
|
Anthragallol
|
256.21
|
2.4
|
3
|
5
|
94.83
|
0
|
|
|
(2S,3S)-2,3-diaminobutanoic acid
|
118.13
|
-3.2
|
3
|
4
|
89.34
|
2
|
|
|
Hypoglycin
|
141.17
|
-2.5
|
2
|
3
|
63.32
|
3
|
|
|
(4R)-4-Hydroxy-1-methyl-L-proline
|
145.16
|
-2.9
|
2
|
4
|
60.77
|
1
|
|
|
(E)-4-acetyloxy-3-methylbut-2-enoic acid
|
158.15
|
0.6
|
1
|
4
|
63.6
|
4
|
|
|
L-fructofuranose
|
180.16
|
-2.3
|
5
|
6
|
110.38
|
2
|
|
|
(1S,6R)-alpha-himachalene
|
204.35
|
4.5
|
0
|
0
|
0
|
0
|
|
|
Ethyl beta-D-fructofuranoside
|
208.21
|
-1.2
|
4
|
6
|
99.38
|
4
|
|
|
Arabinofuranosyluracil
|
244.20
|
-2
|
4
|
6
|
124.78
|
2
|
|
|
2-[(8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol
|
220.35
|
2.6
|
1
|
1
|
20.23
|
1
|
|
|
Cubenol
|
222.37
|
3.7
|
1
|
1
|
20.23
|
1
|
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