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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
Isotheasaponin B1
|
1265.40
|
1.3
|
13
|
26
|
406.5
|
17
|
|
|
Isotheasaponin B2
|
1265.40
|
1.9
|
13
|
26
|
406.5
|
17
|
|
|
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-9-[(E)-3-phenylprop-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,5R)-3,4,5-trihydroxyoxan-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
|
1305.40
|
3.1
|
13
|
26
|
406.5
|
18
|
|
|
[1-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-hexadecanoyloxypropan-2-yl] icosanoate
|
770.20
|
14.8
|
4
|
9
|
148.54
|
40
|
|
|
[(1S,5R,7S,7aS)-5-hydroxy-7-methyl-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-7-yl] (E)-3-phenylprop-2-enoate
|
478.50
|
0.5
|
5
|
10
|
155.14
|
7
|
|
|
[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
|
540.50
|
-1
|
7
|
13
|
204.83
|
8
|
|
|
(5S,7S)-4,7-dimethoxy-7-phenyl-5,6-dihydrofuro[3,2-g]chromen-5-ol
|
326.30
|
2.8
|
1
|
5
|
61.06
|
3
|
|
|
9-Hydroxy-5,10-dimethoxy-11-(3-methoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-a]xanthen-12-one
|
456.50
|
4.6
|
1
|
7
|
87.36
|
6
|
|
|
1,6-Dihydroxy-3,7-dimethoxy-8-(3-methoxy-3-methylbutyl)-2-(3-methylbut-2-enyl)xanthen-9-one
|
456.50
|
5.8
|
2
|
7
|
98.36
|
8
|
|
|
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
|
448.50
|
8.2
|
3
|
5
|
90.9
|
7
|
|
|
Platycoside M1
|
678.80
|
3.1
|
7
|
12
|
203.44
|
5
|
|
|
[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,2R,5R,6S,8R,9R,14S,18R,19R,21S,24R)-8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-15-ene-9-carboxylate
|
957.10
|
0.3
|
11
|
20
|
321.28
|
9
|
|
|
Platycoside M3
|
1089.20
|
-1.2
|
13
|
24
|
380.2
|
11
|
|
|
(2S,3R,4S,5R)-2-[[(1S,2R,3S,7R,9S,12R,14S,16R,17R,18R,19R,21R,22R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
|
634.80
|
1.6
|
6
|
10
|
158.3
|
3
|
|
|
(2S,3R,4S,5R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
|
620.80
|
3.7
|
5
|
9
|
138.07
|
3
|
|
|
CID 101403654
|
352.50
|
1.8
|
2
|
5
|
75.99
|
0
|
|
|
2-Hydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-3-one
|
323.30
|
1.1
|
1
|
5
|
59
|
2
|
|
|
2,5-Dimethoxy-1,4-benzoquinone
|
168.15
|
-0.1
|
0
|
4
|
52.6
|
2
|
|
|
[(6E,10E)-8-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-8-yl)oxydodeca-2,6,10-trien-5-yl] acetate
|
440.50
|
5.4
|
1
|
6
|
85.97
|
11
|
|
|
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxy-5-methoxyphenoxy)oxane-3,4,5-triol
|
434.40
|
-2.4
|
7
|
12
|
187.76
|
7
|
|
|
5-[(2S,3R,4S,5R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid
|
418.30
|
-1.7
|
7
|
12
|
195.6
|
6
|
|
|
(1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol
|
254.36
|
1.1
|
3
|
3
|
60.69
|
1
|
|
|
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-methyl-N-sulfooxybutanimidothioate
|
375.40
|
-0.4
|
5
|
11
|
199.79
|
7
|
|
|
8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
|
564.50
|
-1.3
|
9
|
14
|
239.97
|
5
|
|
|
Vitexin 7-glucoside
|
594.50
|
-1.6
|
10
|
15
|
260.2
|
6
|
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