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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
Baluchistine
|
594.70
|
6
|
2
|
8
|
83.86
|
2
|
|
|
Oct-2-enyl acetate
|
170.25
|
3
|
0
|
2
|
26.3
|
7
|
|
|
1-[(3S,8R,9S,10R,12S,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
|
348.50
|
1.5
|
3
|
4
|
77.76
|
1
|
|
|
(+)-(6s)-Hydroxymenthol
|
172.26
|
1.9
|
2
|
2
|
40.46
|
1
|
|
|
Cadalene
|
198.30
|
5.6
|
0
|
0
|
0
|
1
|
|
|
(1R,4aS,6aR,6aS,6bR,8aR,9S,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
|
486.70
|
4.9
|
4
|
5
|
97.99
|
2
|
|
|
(Z)-Methyl icos-11-enoate
|
324.50
|
8.7
|
0
|
2
|
26.3
|
18
|
|
|
(2R,4S,10R,16R)-16-(furan-3-yl)-18-methyl-3,8,15-trioxapentacyclo[9.7.0.02,4.06,10.013,17]octadeca-1(18),5,11,13(17)-tetraene-7,14-dione
|
350.30
|
1.8
|
0
|
6
|
78.27
|
1
|
|
|
(1S,7R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,8]heptadeca-2,4(8),9,13-tetraene-5,15-dione
|
352.30
|
0.7
|
1
|
6
|
85.97
|
1
|
|
|
methyl (1S,4aS,5S,7aS)-5-hydroxy-7-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
|
582.50
|
-1.4
|
6
|
14
|
210.9
|
12
|
|
|
(1S,7R,7aR)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
|
374.34
|
-2.3
|
6
|
10
|
166.14
|
5
|
|
|
methyl (1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
|
388.40
|
-2
|
5
|
10
|
155.14
|
5
|
|
|
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2S,4R,5R,8R,9S,11R,12R)-11-hydroxy-2-methyl-3,6,10-trioxatetracyclo[6.3.1.02,4.05,12]dodecan-9-yl]oxy]oxane-3,4,5-triol
|
376.36
|
-2.6
|
5
|
10
|
150.6
|
3
|
|
|
(2R,3S,4aS,10aR,11aR,11bS)-2,3-dihydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
|
332.40
|
2.3
|
2
|
4
|
66.76
|
0
|
|
|
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
|
508.50
|
-4.9
|
8
|
14
|
220.52
|
6
|
|
|
Ligustroside Aglycone
|
362.40
|
1.5
|
2
|
7
|
102.29
|
8
|
|
|
(2S,5S)-5,6-dihydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid
|
490.70
|
5.2
|
4
|
5
|
97.99
|
6
|
|
|
methyl (2S)-6-hydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoate
|
488.70
|
6.5
|
2
|
4
|
66.76
|
7
|
|
|
(2S,5R)-5,6-dihydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid
|
490.70
|
5.2
|
4
|
5
|
97.99
|
6
|
|
|
(2S)-6-hydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid
|
474.70
|
6.2
|
3
|
4
|
77.76
|
6
|
|
|
methyl (2S)-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
|
470.70
|
7.8
|
1
|
3
|
46.53
|
6
|
|
|
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
|
1049.20
|
-0.5
|
12
|
22
|
335.06
|
11
|
|
|
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
|
887.10
|
1.1
|
9
|
17
|
255.91
|
8
|
|
|
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
|
871.10
|
2.2
|
8
|
16
|
235.68
|
7
|
|
|
(1R,2S,4S,7R,8S)-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2',6-dione
|
314.34
|
0.4
|
1
|
4
|
67.87
|
1
|
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