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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
Prosapogenin CP6
|
883.10
|
2.1
|
9
|
16
|
254.52
|
8
|
|
|
Esculentoside H
|
989.10
|
-1
|
12
|
21
|
341.51
|
12
|
|
|
2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
|
1119.20
|
-1.1
|
13
|
24
|
380.2
|
14
|
|
|
5,9,11-Trihydroxy-3,3-dimethyl-8-(3-methyl-2-butenyl) pyrano[3,2-a]xanthen-12(3h)-one
|
394.40
|
5.3
|
3
|
6
|
100.13
|
2
|
|
|
methyl (4S,5Z,6S)-4-[2-[[(1S,2R,3R,5R)-5-(1,3-dihydroxypropan-2-yl)-3-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
|
977.00
|
-3.2
|
10
|
24
|
362.88
|
22
|
|
|
Maoyerabdosin
|
468.50
|
0.2
|
4
|
9
|
142.75
|
5
|
|
|
3-[(Z)-heptadec-10-enyl]-4,5-dimethoxyphenol
|
390.60
|
9.5
|
1
|
3
|
38.69
|
17
|
|
|
methyl (4S,5Z,6S)-5-ethylidene-4-[2-[[(1S,2R,3R,5R)-3-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[(2S)-1-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-hydroxypropan-2-yl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
|
1363.30
|
-4.5
|
13
|
34
|
503.86
|
31
|
|
|
methyl (4S,5Z,6S)-4-[2-[(2S)-2-[(1R,2S,3R,4R)-2-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetyl]oxymethyl]-4-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-methylcyclopentyl]-3-hydroxypropoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
|
1363.30
|
-4
|
13
|
34
|
503.86
|
32
|
|
|
methyl (4S,5Z,6S)-5-ethylidene-4-[2-[(2S)-2-[(1R,2S,3R,4R)-4-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-(hydroxymethyl)-3-methylcyclopentyl]-3-hydroxypropoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
|
977.00
|
-3.2
|
10
|
24
|
362.88
|
22
|
|
|
methyl (4S,5Z,6S)-5-ethylidene-4-[2-[[(1S,2R,3R,5R)-5-[(2S)-1-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-hydroxypropan-2-yl]-3-hydroxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
|
977.00
|
-3.2
|
10
|
24
|
362.88
|
22
|
|
|
methyl (4S,5Z,6S)-5-ethylidene-4-[2-[[(1S,2R,3R,5R)-5-[(2R)-1-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-hydroxypropan-2-yl]-3-hydroxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
|
977.00
|
-3.2
|
10
|
24
|
362.88
|
22
|
|
|
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-hydroxy-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]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
|
1059.20
|
1.3
|
12
|
21
|
333.67
|
11
|
|
|
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
|
1075.20
|
0.3
|
13
|
22
|
353.9
|
12
|
|
|
Kaempferol 3-O-sophoroside 7-O-glucuronide
|
786.60
|
-2.4
|
13
|
22
|
365.65
|
10
|
|
|
2-(3,4-Dihydroxyphenyl)-3-[(2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl I(2)-D-glucopyranosiduronic acid
|
802.60
|
-2.8
|
14
|
23
|
385.88
|
10
|
|
|
(3aS,6R,7aS)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol
|
156.18
|
-0.6
|
2
|
3
|
49.69
|
0
|
|
|
(4R)-4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohex-2-en-1-one
|
318.32
|
-2.3
|
5
|
8
|
136.68
|
5
|
|
|
(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
|
486.70
|
5.8
|
2
|
5
|
79.29
|
1
|
|
|
(1R,2R,6S,8S,10S,11Z)-8-methyl-3-methylidene-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-11,13(16)-diene-4,14-dione
|
274.27
|
1.3
|
0
|
5
|
65.13
|
0
|
|
|
(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,15R,16R,18S)-15-hydroxy-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
|
1213.30
|
-2.9
|
16
|
28
|
434.44
|
14
|
|
|
(4aR,5S,8S,8aR)-5-methyl-8-prop-1-en-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde
|
218.33
|
4.3
|
0
|
1
|
17.07
|
2
|
|
|
[(4aR,5S,8S,8aR)-5-methyl-8-prop-1-en-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol
|
220.35
|
3.8
|
1
|
1
|
20.23
|
2
|
|
|
[(4aR,5S,8S,8aR)-5-methyl-8-prop-1-en-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate
|
262.40
|
4.4
|
0
|
2
|
26.3
|
4
|
|
|
(4aR,5S,8S,8aR)-5-methyl-8-prop-1-en-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
|
234.33
|
4.4
|
1
|
2
|
37.3
|
2
|
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