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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
Ditigloylteloidine
|
337.40
|
2.3
|
1
|
6
|
76.07
|
6
|
|
|
[(1S,6S,7R,7aS)-6-acetyloxy-4-(acetyloxymethyl)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate
|
380.40
|
0.5
|
0
|
8
|
100.66
|
9
|
|
|
(1S,2R,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
|
332.40
|
1.7
|
2
|
5
|
83.83
|
1
|
|
|
(2R)-2-[(1R)-1-[(4S,5R,6S,8S,9S,10R,13S,14S,17S)-6-chloro-4,5-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
|
507.10
|
3.4
|
3
|
6
|
104.06
|
2
|
|
|
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
|
454.80
|
11
|
1
|
1
|
20.23
|
6
|
|
|
methyl (1R,2S,3R,6R,13R,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
|
588.60
|
1.6
|
2
|
12
|
171.96
|
8
|
|
|
YadanziosideA
|
684.70
|
0
|
6
|
16
|
245.04
|
9
|
|
|
Picras-1-en-21-oic acid, 13,20-epoxy-2-(beta-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(4-hydroxy-3,4-dimethyl-1-oxo-2-pentenyl)oxy]-3,16-dioxo-, methyl ester, [11beta,12alpha,15beta(E)]-
|
726.70
|
-0.5
|
7
|
17
|
265.27
|
9
|
|
|
methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-3-acetyloxy-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
|
644.60
|
-2.9
|
7
|
16
|
248.2
|
7
|
|
|
methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4-oxo-11-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
|
684.70
|
-1.4
|
7
|
16
|
248.2
|
8
|
|
|
methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
|
768.80
|
0.1
|
6
|
18
|
271.34
|
11
|
|
|
methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4-oxo-11-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
|
686.70
|
-1.6
|
7
|
16
|
248.2
|
9
|
|
|
methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-15,16-dihydroxy-3-(3-hydroxy-3-methylbutanoyl)oxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
|
700.70
|
-1.4
|
7
|
17
|
265.27
|
9
|
|
|
methyl (1R,2S,3R,6R,8S,9S,13S,14S,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate
|
710.70
|
0.7
|
6
|
16
|
245.04
|
9
|
|
|
(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-acetyloxy-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
|
1177.30
|
-0.9
|
14
|
26
|
417.5
|
15
|
|
|
Eleutherin
|
272.29
|
2
|
0
|
4
|
52.6
|
1
|
|
|
3,5-Decanediol, 1-(4-hydroxy-3-methoxyphenyl)-, (3S,5R)-
|
296.40
|
3
|
3
|
4
|
69.92
|
10
|
|
|
(9R,12R,14S,16S,17S,18S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
|
326.40
|
1.8
|
2
|
4
|
46.94
|
1
|
|
|
[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
|
1209.30
|
-2.5
|
16
|
27
|
433.05
|
14
|
|
|
[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-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
|
1371.50
|
-4.1
|
19
|
32
|
512.2
|
17
|
|
|
[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,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-5,11-dihydroxy-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
|
1371.50
|
-4.1
|
19
|
32
|
512.2
|
17
|
|
|
Harmalinic acid
|
244.25
|
1.7
|
2
|
4
|
74.68
|
2
|
|
|
5-hydroxy-6,7-dimethoxy-4-(5-phenylpentyl)-1H-indole-2,3-dione
|
369.40
|
4.1
|
2
|
5
|
84.86
|
8
|
|
|
Podophyllol
|
418.40
|
2
|
3
|
8
|
106.84
|
6
|
|
|
[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10R,14R)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate
|
498.70
|
6.6
|
0
|
4
|
55.9
|
6
|
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