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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
(3S,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
|
414.70
|
8.8
|
1
|
1
|
20.23
|
6
|
|
|
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(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-3,4-dihydroxyoxane-2-carboxylic acid
|
959.10
|
1
|
12
|
19
|
315.21
|
10
|
|
|
Saikosaponin G
|
781.00
|
2.8
|
9
|
13
|
218.99
|
7
|
|
|
(2S,3R,4S,5S,6R)-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,13S,16S,18S)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
|
1197.30
|
-2
|
15
|
27
|
414.21
|
14
|
|
|
methyl (E)-2-[(2S,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
|
366.50
|
3.2
|
1
|
4
|
54.56
|
5
|
|
|
(2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,6S,8aS)-6-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
|
400.50
|
0.8
|
5
|
7
|
119.61
|
4
|
|
|
(2R,3R,4S,5S,6R)-2-[[(2S,4aS,6R,8aR)-8a-methyl-4-methylidene-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
|
562.60
|
-0.8
|
8
|
12
|
198.76
|
7
|
|
|
(2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,6S,8aS)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
|
694.80
|
-2.6
|
10
|
16
|
257.68
|
10
|
|
|
(2R,3R,4S,5S,6R)-2-[[(2S,4aS,6R,8aR)-6-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl]oxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
|
826.90
|
-4.3
|
12
|
20
|
316.6
|
13
|
|
|
(2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,6R,7R,8aR)-6,7-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
|
416.50
|
-0.3
|
6
|
8
|
139.84
|
4
|
|
|
(2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,6R,7R,8aR)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
|
710.80
|
-3.7
|
11
|
17
|
277.91
|
10
|
|
|
(4aR,6R,8aR)-4,8a-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
|
576.60
|
-1.4
|
8
|
13
|
215.83
|
7
|
|
|
Ikonnikoside I
|
462.40
|
0.8
|
7
|
12
|
207.35
|
4
|
|
|
(2S,3R,4S,5S,6R)-2-[(3S,6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
|
456.70
|
6.4
|
4
|
6
|
99.38
|
17
|
|
|
(3S,3aS,5S,6Z,10Z,11aS)-3,6,10-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
|
412.50
|
0.2
|
4
|
8
|
125.68
|
3
|
|
|
(2R,3R,4S,5S,6R)-2-[2-hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
|
388.50
|
-1.1
|
6
|
8
|
139.84
|
5
|
|
|
[(1S,2R,3aR,4R,5R,6Z,12Z,13aS)-3a,4-diacetyloxy-2,5,8,8,12-pentamethyl-9,11-dioxo-1,2,3,4,5,13a-hexahydrocyclopenta[12]annulen-1-yl] benzoate
|
538.60
|
5.3
|
0
|
8
|
113.04
|
7
|
|
|
[(1S,2R,3aR,5R,6Z,11R,12Z,13aS)-3a-acetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
|
496.60
|
4
|
1
|
7
|
106.97
|
5
|
|
|
[(1S,2R,3aR,5R,6Z,11R,12Z,13aS)-3a,11-diacetyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
|
538.60
|
4.6
|
0
|
8
|
113.04
|
7
|
|
|
[(1S,2S,3aR,4S,5S,6Z,9R,11R,12Z,13aS)-4,9-diacetyloxy-3a,11-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
|
542.70
|
4.6
|
2
|
8
|
119.36
|
7
|
|
|
[(1S,2S,3aR,4S,5S,6Z,9R,11R,12Z,13aS)-3a,4,9,11-tetraacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
|
626.70
|
5.7
|
0
|
10
|
131.5
|
11
|
|
|
[(1R,3Z,5R,7S,9R,10Z,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate
|
498.60
|
5.4
|
1
|
6
|
89.9
|
8
|
|
|
[(1R,3E,5R,7S,9R,10E,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-[(2R,3S)-3-propyloxiran-2-yl]prop-2-enoate
|
514.60
|
4.2
|
1
|
7
|
102.43
|
8
|
|
|
(3R,4R)-3-[4-hydroxy-3-[2-hydroxy-5-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-5-methoxyphenyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol
|
720.80
|
3.2
|
8
|
13
|
207.99
|
11
|
|
|
(3R,4R,5S)-5-[4-hydroxy-3-[2-hydroxy-5-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-5-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol
|
720.80
|
3.2
|
8
|
13
|
207.99
|
11
|
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