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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-benzoyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
|
1147.30
|
4.2
|
11
|
22
|
347.58
|
15
|
|
|
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-6-yl]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
|
1169.00
|
0.3
|
13
|
28
|
428.87
|
21
|
|
|
Morroniside
|
406.40
|
-1.8
|
5
|
11
|
164.37
|
5
|
|
|
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8a-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-8-hydroxy-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]-4-[(2S,3R,4S,5R,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-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
|
1399.50
|
-2.3
|
19
|
32
|
512.2
|
17
|
|
|
3-Butenyl thiocyanate
|
113.18
|
2
|
0
|
2
|
49.09
|
3
|
|
|
(3S)-3-methylhexan-1-ol
|
116.20
|
2.3
|
1
|
1
|
20.23
|
4
|
|
|
(1R,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene
|
152.23
|
1.9
|
0
|
1
|
9.23
|
0
|
|
|
4-Thujanol (cis-Sabinene hydrate)
|
154.25
|
2.1
|
1
|
1
|
20.23
|
1
|
|
|
2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde
|
162.16
|
2.4
|
0
|
1
|
17.07
|
1
|
|
|
3,3-Dimethylpentane
|
100.20
|
3.6
|
0
|
0
|
0
|
2
|
|
|
(2E,6R)-3,7-dimethylocta-2,7-diene-1,6-diol
|
170.25
|
1.9
|
2
|
2
|
40.46
|
5
|
|
|
6-Prenylindole
|
185.26
|
4.9
|
1
|
0
|
15.79
|
2
|
|
|
(2S)-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one
|
200.23
|
2.9
|
0
|
2
|
26.3
|
2
|
|
|
Cloven
|
204.35
|
5.8
|
0
|
0
|
0
|
0
|
|
|
1H-2-benzopyran-1-one, 3-(3-hydroxy-1-butynyl)-
|
214.22
|
1.8
|
1
|
3
|
50.44
|
1
|
|
|
Taurine
|
125.15
|
-4.1
|
2
|
4
|
88.77
|
2
|
|
|
4-Terpineol, (+/-)-
|
154.25
|
2.2
|
1
|
1
|
20.23
|
1
|
|
|
(E)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylbut-3-en-2-one
|
236.26
|
2
|
1
|
4
|
55.76
|
4
|
|
|
1-[(2R,5R,7R,8S,8aR)-5,7-dihydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone
|
238.32
|
0.8
|
2
|
3
|
57.53
|
1
|
|
|
cyperusol C
|
238.37
|
3.1
|
2
|
2
|
40.46
|
1
|
|
|
Heliannuol A
|
250.33
|
3
|
2
|
3
|
49.69
|
0
|
|
|
5-Hexanoyl-5-hydroxy-1-(2-methylpropyl)pyrrolidin-2-one
|
255.35
|
2.1
|
1
|
3
|
57.61
|
7
|
|
|
(1R,4S,5S,6S,8S,9S)-5,8-dihydroxy-6-methyl-13-azatetracyclo[7.7.0.01,13.04,9]hexadecan-2-one
|
279.37
|
0.7
|
2
|
4
|
60.77
|
0
|
|
|
[(3S)-6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetate
|
287.31
|
1.4
|
0
|
4
|
63.68
|
5
|
|
|
2-(1,3-Benzodioxol-5-yl)-5,7-dihydroxychromen-4-one
|
298.25
|
1.9
|
2
|
6
|
89.13
|
1
|
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