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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
|
907.00
|
-0.7
|
12
|
19
|
307.37
|
12
|
|
|
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-6-[(3S)-5-[(1S,2R,4S,4aR,8aR)-4-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
|
907.00
|
-0.6
|
11
|
19
|
296.37
|
13
|
|
|
Pyridoxal phosphate
|
247.14
|
-1.1
|
3
|
7
|
126.76
|
4
|
|
|
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R)-1-[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-3-yl] benzoate
|
923.00
|
1.4
|
9
|
18
|
272.98
|
13
|
|
|
(2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-formyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-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,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
|
957.10
|
1.7
|
11
|
19
|
312.05
|
10
|
|
|
1-[(3S,8S,9R,10R,12R,13S,14S,15R,17R)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,12,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
|
973.10
|
0.1
|
6
|
19
|
249.21
|
13
|
|
|
1-[(3S,8S,9R,10R,12R,13S,14R,17R)-8,12,14-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
|
1085.30
|
2.5
|
4
|
20
|
236.44
|
16
|
|
|
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylic acid
|
1105.30
|
0.6
|
14
|
23
|
374.13
|
12
|
|
|
n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide
|
356.50
|
3
|
0
|
3
|
32.78
|
4
|
|
|
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
|
1119.20
|
1.1
|
14
|
24
|
391.2
|
13
|
|
|
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-11-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylic acid
|
1267.40
|
-1
|
17
|
28
|
453.28
|
15
|
|
|
(2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-21-acetyloxy-2-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
|
1347.50
|
2.2
|
13
|
29
|
442.03
|
20
|
|
|
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
|
1395.50
|
-2.9
|
16
|
31
|
477.81
|
18
|
|
|
Epipodophyllotoxin
|
414.40
|
2
|
1
|
8
|
92.68
|
4
|
|
|
(5S)-5-[(1S)-1-hydroxyhexyl]oxolan-2-one
|
186.25
|
2
|
1
|
3
|
46.53
|
5
|
|
|
Methylenetanshinquinone
|
278.30
|
3.3
|
0
|
3
|
47.28
|
0
|
|
|
1,2-Dihydrotanshinquinone
|
278.30
|
3.1
|
0
|
3
|
47.28
|
0
|
|
|
10-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
|
364.40
|
1.9
|
0
|
4
|
42.01
|
1
|
|
|
(1R,4aS,8aS)-8a-deuterio-7-methyl-4-methylidene-1-propan-2-yl-1,2,3,4a,5,6-hexahydronaphthalene
|
205.36
|
4.3
|
0
|
0
|
0
|
1
|
|
|
(3aR,4S,7aR)-2-acetyl-3a,4-dimethyl-4,6,7,7a-tetrahydro-1H-inden-5-one
|
206.28
|
1.8
|
0
|
2
|
34.14
|
1
|
|
|
2-Hydroxy-5-methoxy-6-(3-methylbut-3-en-1-ynyl)benzylalcohol
|
218.25
|
2.4
|
2
|
3
|
49.69
|
4
|
|
|
[(1S,5R)-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-en-8-yl]methanol
|
220.35
|
3.3
|
1
|
1
|
20.23
|
2
|
|
|
Ergosine
|
547.60
|
1.8
|
3
|
6
|
118.21
|
4
|
|
|
(2R)-4-[(6S)-1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl]butan-2-ol
|
233.35
|
3.1
|
1
|
2
|
33.12
|
3
|
|
|
8-(Hydroxymethyl)-7-methoxy-2h-1-benzopyran-2-one
|
206.19
|
1
|
1
|
4
|
59.67
|
2
|
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