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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
(2R)-2-[[(1R,2S,6S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
|
362.33
|
-3.2
|
6
|
10
|
161.6
|
4
|
|
|
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
|
610.60
|
-0.5
|
8
|
15
|
234.29
|
7
|
|
|
[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
|
326.40
|
3.1
|
1
|
4
|
45.59
|
4
|
|
|
(1R,4aS,5R,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
|
464.40
|
-2.3
|
6
|
13
|
217.74
|
8
|
|
|
(2R,3S,4R,5R,6S)-2-[(2R)-2-[(1S,2S,2'S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-8-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
|
979.20
|
0.2
|
13
|
20
|
327.6
|
12
|
|
|
3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
|
756.70
|
-2.5
|
12
|
20
|
328.35
|
9
|
|
|
(2S,3S,4R,5R,6S)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-methyl-6-[(1R,2S,4R,5'S,6R,7R,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-4-yl]oxymethyl]oxane-2,3,4,5-tetrol
|
721.90
|
2.1
|
7
|
12
|
179.56
|
5
|
|
|
methyl 2-[(2R,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
|
366.50
|
3.2
|
1
|
4
|
54.56
|
5
|
|
|
(4aR,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
|
432.40
|
-3.2
|
6
|
12
|
192.44
|
7
|
|
|
7-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]-3,4-dihydrochromen-2-one
|
596.60
|
2.4
|
6
|
12
|
184.6
|
8
|
|
|
16-(3,5-Dihydroxyphenyl)-8,17-dimethoxy-9-methyltetracyclo[16.4.0.02,7.010,15]docosa-1(18),2(7),3,5,8,10(15),11,13,19,21-decaene-3,5,13,20-tetrol
|
528.50
|
4.6
|
6
|
8
|
139.84
|
3
|
|
|
7-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydrochromen-2-one
|
434.40
|
4.2
|
3
|
7
|
105.45
|
5
|
|
|
4-[2-[2-(2,4-Dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2,3-dihydro-1-benzofuran-6-yl]ethenyl]benzene-1,3-diol
|
486.50
|
4.7
|
7
|
8
|
150.84
|
4
|
|
|
[(1S,3R,18R,21R,24S,26S)-19,22,23-triacetyloxy-21-(acetyloxymethyl)-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate
|
825.80
|
1.6
|
2
|
18
|
246.68
|
12
|
|
|
[(1S)-15-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbut-2-enoate
|
498.50
|
3
|
1
|
9
|
109.75
|
5
|
|
|
Pinobatol
|
556.60
|
2.4
|
4
|
10
|
144.14
|
12
|
|
|
4-Benzyl-5-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol
|
334.40
|
4.7
|
4
|
4
|
80.92
|
4
|
|
|
Chrysoeriol 6-hexoside (use chrysoeriol_6_glucoside.mol)
|
434.40
|
1.2
|
3
|
9
|
116.07
|
6
|
|
|
(3aS,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol
|
386.40
|
0.6
|
2
|
8
|
95.84
|
2
|
|
|
(4aR,6aR,6aS,6bR,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
|
472.70
|
6.9
|
3
|
4
|
77.76
|
1
|
|
|
2,5-dihydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
|
612.50
|
-3.5
|
12
|
16
|
295.36
|
6
|
|
|
(1S,4aS,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
|
240.38
|
3
|
2
|
2
|
40.46
|
1
|
|
|
[(3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
|
588.90
|
11.8
|
2
|
4
|
66.76
|
5
|
|
|
(1R,4S,5R,9S,10R,13S)-13-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
|
642.70
|
0.6
|
8
|
13
|
215.83
|
7
|
|
|
(8S,9R,10R,13R,14S)-17-(5-ethyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
|
410.70
|
8.7
|
1
|
1
|
20.23
|
5
|
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