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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-[[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2-butanoyloxy-21,23-dihydroxy-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
|
1305.40
|
1.6
|
14
|
28
|
435.96
|
18
|
|
|
(2R,3S,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxycarbonyl-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
|
1373.70
|
4.4
|
14
|
24
|
406.88
|
14
|
|
|
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
|
1543.60
|
-4.5
|
20
|
37
|
585.03
|
19
|
|
|
2,6-Dideuterio-4-(2-hydroxyethyl)phenol
|
140.18
|
0.4
|
2
|
2
|
40.46
|
2
|
|
|
Pyruvate
|
87.05
|
-0.6
|
0
|
3
|
57.2
|
0
|
|
|
Inositol 1-phosphate
|
260.14
|
-4.8
|
7
|
9
|
177.72
|
2
|
|
|
(3S,5R)-5-[(E)-4-hydroxybut-2-en-2-yl]-2,2-dimethyloxolan-3-ol
|
186.25
|
0.5
|
2
|
3
|
49.69
|
2
|
|
|
Methyl (-)-Shikimate
|
188.18
|
-1.4
|
3
|
5
|
86.99
|
2
|
|
|
2-(4-Acetyloxycyclohexylidene)acetic acid
|
198.22
|
0.8
|
1
|
4
|
63.6
|
3
|
|
|
Presilphiperfolan-8beta-ol
|
222.37
|
3.9
|
1
|
1
|
20.23
|
0
|
|
|
Isodihydroagarofuran
|
222.37
|
3.9
|
0
|
1
|
9.23
|
0
|
|
|
Gardenamide
|
223.22
|
-1.1
|
2
|
4
|
75.63
|
3
|
|
|
1(3H)-Isobenzofuranone, 3-(1,2-dihydroxypropyl)-6-hydroxy-
|
224.21
|
0.2
|
3
|
5
|
86.99
|
2
|
|
|
6,9-Dimethoxy-[1,3]dioxolo[4,5-b]quinoline
|
233.22
|
2.3
|
0
|
5
|
49.81
|
2
|
|
|
(1aR,4S,4aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
|
238.37
|
2.3
|
2
|
2
|
40.46
|
0
|
|
|
1-Deuteriohexadecan-1-one
|
241.43
|
7.1
|
0
|
1
|
17.07
|
14
|
|
|
2-Acetyl-3-methyl-1,8-dimethoxynaphthalene
|
244.28
|
3.2
|
0
|
3
|
35.53
|
3
|
|
|
CID 107770
|
284.35
|
2.5
|
1
|
5
|
57.15
|
0
|
|
|
Nupharolutine
|
249.35
|
2.3
|
1
|
3
|
36.61
|
1
|
|
|
4-(cis)-Acetyl-3,6,8-trihydroxy-3-methyldihydronaphthalenone
|
250.25
|
1
|
3
|
5
|
94.83
|
1
|
|
|
Pyronaridine
|
518.00
|
5.3
|
2
|
7
|
73.75
|
7
|
|
|
Andrachcinine
|
253.38
|
2.2
|
1
|
3
|
40.54
|
7
|
|
|
o-Tolyl acetate
|
150.17
|
1.6
|
0
|
2
|
26.3
|
2
|
|
|
(3aR,6S,7R,8aR,9aR)-6,7-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
|
264.32
|
0.6
|
2
|
4
|
66.76
|
0
|
|
|
2-Aminopropiophenone
|
149.19
|
1.1
|
1
|
2
|
43.09
|
2
|
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