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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
(22r)-7alpha,22,24,25-Tetrahydroxyergosta-1,4-dien-3-one
|
460.60
|
3.8
|
4
|
5
|
97.99
|
5
|
|
|
Rubranoside A
|
494.50
|
2.1
|
8
|
10
|
180.3
|
11
|
|
|
Lysophosphatidylcholine(16:0)
|
495.60
|
5.6
|
1
|
7
|
114.93
|
24
|
|
|
[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4-[(2E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
|
1804.00
|
-1.1
|
19
|
38
|
583.26
|
32
|
|
|
[(2S,3R,4S,5R,6R)-6-[[(2E,6S)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
|
2086.30
|
0.9
|
20
|
43
|
648.25
|
40
|
|
|
[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
|
1653.80
|
-3.9
|
20
|
37
|
577.19
|
25
|
|
|
[(1S,4R,5R,8R,10R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] benzoate
|
560.80
|
9.9
|
0
|
4
|
52.6
|
3
|
|
|
[(1S,4R,5R,8R,10R,13R,14R,16R,17S,18S,19S,20R,23R)-23-methoxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] benzoate
|
576.80
|
10.2
|
0
|
4
|
44.76
|
4
|
|
|
(1S,2R,4aS,6aR,6aR,6bR,8aR,10R,12aR,14aS,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picene-4a-carboxylic acid
|
458.70
|
8.3
|
2
|
3
|
57.53
|
1
|
|
|
[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
|
1517.60
|
-6.2
|
21
|
36
|
571.12
|
20
|
|
|
[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-3-ethenyl-2,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
|
692.70
|
4.3
|
3
|
12
|
182.96
|
11
|
|
|
[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
|
692.70
|
4.3
|
3
|
12
|
182.96
|
11
|
|
|
(4aS,6aR,6aR,6bR,8aR,10R,12aR)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a,6a-dicarboxylic acid
|
486.70
|
5.7
|
3
|
5
|
94.83
|
2
|
|
|
(1S,15S,16R,17S)-16-ethenyl-5-hydroxy-4-methoxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one
|
505.50
|
-0.1
|
5
|
10
|
158.38
|
5
|
|
|
[(2R)-2-hydroxy-3-[(E)-octadec-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
|
507.70
|
6.1
|
1
|
6
|
97.86
|
25
|
|
|
(1S,4aS,8aR)-7-methyl-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol
|
220.35
|
3
|
1
|
1
|
20.23
|
1
|
|
|
Emodin Bianthrone
|
510.50
|
5.8
|
6
|
8
|
155.52
|
1
|
|
|
[(3S,4R,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate
|
582.50
|
-0.4
|
7
|
14
|
214.06
|
12
|
|
|
(2S)-2-[(1S)-1-[(1S,3R,6S,7R,8R,11S,12S,14R,15R,16R)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethyl]-5-methyl-2,5-dihydropyran-6-one
|
780.90
|
2.4
|
8
|
14
|
225.06
|
8
|
|
|
(1R,3S,3aR,8bS)-3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
|
464.50
|
3.1
|
2
|
7
|
86.61
|
6
|
|
|
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
|
493.50
|
1.9
|
4
|
8
|
140.7
|
6
|
|
|
Jervine
|
425.60
|
2.9
|
2
|
4
|
58.56
|
0
|
|
|
(3R,4aR,5S,6R,8aR)-3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
|
374.50
|
4.9
|
1
|
5
|
76.74
|
6
|
|
|
15-Methoxy-16-oxo-15,16H-strictic acid
|
360.40
|
4.6
|
1
|
5
|
72.83
|
5
|
|
|
(1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
|
292.40
|
3.7
|
2
|
4
|
74.6
|
4
|
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