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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
O-6-Deoxy-I+/--L-mannopyranosyl-(1a4)-O-I(2)-D-glucopyranosyl-(1a6)-I(2)-D-glucopyranosyl (2I+/-,3I(2),6I(2))-2,3,6-trihydroxyurs-12-en-28-oate
|
959.10
|
-0.6
|
12
|
19
|
315.21
|
9
|
|
|
[(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] (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
|
959.10
|
-0.3
|
12
|
19
|
315.21
|
10
|
|
|
[(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] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-9-(acetyloxymethyl)-10,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
|
1001.20
|
0.1
|
11
|
20
|
321.28
|
12
|
|
|
[(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] (4aS,6aR,6aS,6bR,8R,8aR,10R,11R,12aR,14bS)-8,10,11-trihydroxy-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
|
959.10
|
-0.4
|
12
|
19
|
315.21
|
9
|
|
|
[(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] (4aS,6aR,6aS,6bR,8R,8aR,9R,10S,12aR,14bS)-8,10-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
|
959.10
|
-0.1
|
12
|
19
|
315.21
|
10
|
|
|
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
|
918.80
|
-0.8
|
13
|
23
|
374.88
|
13
|
|
|
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
|
934.80
|
-1.1
|
14
|
24
|
395.11
|
13
|
|
|
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
|
902.80
|
-0.4
|
12
|
22
|
354.65
|
13
|
|
|
[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
|
620.60
|
-0.3
|
8
|
15
|
246.04
|
7
|
|
|
[(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
|
620.60
|
-0.3
|
8
|
15
|
246.04
|
7
|
|
|
(1S,2R,3R,9R,10R,17S)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
|
680.70
|
6.8
|
8
|
9
|
171.07
|
4
|
|
|
(1S,4R,5R,11R,12R,15R,16S,22S)-4,15-bis(3,5-dihydroxyphenyl)-5,11,16,22-tetrakis(4-hydroxyphenyl)-6,17-dioxahexacyclo[10.9.1.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol
|
906.90
|
9.1
|
10
|
12
|
220.76
|
6
|
|
|
(1R,2S,4S,6S,7R,8R,10S,11R,12R)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-ene-6,8,12-triol
|
331.40
|
1.1
|
3
|
4
|
73.05
|
0
|
|
|
(1S,2S,4R,7S,8R,10S,11R,12R)-8-hydroxy-11-methyl-22-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-one
|
357.50
|
2.1
|
1
|
4
|
49.77
|
0
|
|
|
(1S,2S,4R,7S,8R,10S,11R,12S)-8-hydroxy-11-methyl-22-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-one
|
357.50
|
2.1
|
1
|
4
|
49.77
|
0
|
|
|
[(1S,5R,10R,11R,12S,14S,16R,17R)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-yl] acetate
|
401.50
|
3
|
1
|
5
|
59
|
4
|
|
|
(1S,2S,4R,7R,10R,11R,18S)-18-hydroxy-13-(2-hydroxyethyl)-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one
|
359.50
|
1.6
|
2
|
4
|
60.77
|
2
|
|
|
(1R,9S,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene
|
280.40
|
3.5
|
1
|
2
|
15.27
|
0
|
|
|
Notoginsenoside R4
|
1241.40
|
-1.8
|
17
|
27
|
436.21
|
18
|
|
|
(2S)-4-[(E)-2-[(2R)-2-carboxy-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
|
902.80
|
-0.3
|
11
|
24
|
378.86
|
16
|
|
|
(2S)-4-[(E)-2-[(2R)-2-carboxy-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
|
550.50
|
-1.3
|
8
|
15
|
247.11
|
8
|
|
|
(2S)-4-[(E)-2-[(2R)-2-carboxy-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
|
696.60
|
0.5
|
8
|
17
|
273.41
|
12
|
|
|
(2S)-4-[(E)-2-[(2S)-2-carboxy-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
|
726.60
|
0.5
|
8
|
18
|
282.64
|
13
|
|
|
(2S)-4-[(E)-2-[(2R)-2-carboxy-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
|
726.60
|
0.5
|
8
|
18
|
282.64
|
13
|
|
|
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
|
770.70
|
-2.1
|
11
|
20
|
317.35
|
9
|
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