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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-methyl-N-sulfooxypentanimidothioate
|
405.40
|
-1.4
|
6
|
12
|
220.02
|
8
|
|
|
3-[(1R,3aR,4S)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1,3a-dimethyl-5-propan-2-ylidene-2,3,4,6,7,7a-hexahydroinden-4-yl]propan-1-ol
|
428.70
|
9.8
|
1
|
1
|
20.23
|
10
|
|
|
(2R)-2-[(1R)-1-hydroxy-1-[(1S,3R,8S,9S,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
|
620.80
|
2.4
|
6
|
10
|
166.14
|
5
|
|
|
Physagulin-d
|
620.80
|
3.1
|
6
|
10
|
166.14
|
6
|
|
|
Rel-squamocin
|
622.90
|
9.5
|
3
|
7
|
105.45
|
25
|
|
|
[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
|
863.70
|
-2.4
|
12
|
23
|
367.54
|
12
|
|
|
[(1S,2R,7S,9S,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-10-yl] acetate
|
528.60
|
2.7
|
2
|
8
|
122.66
|
4
|
|
|
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S)-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-6-(hydroxymethyl)oxane-3,4,5-triol
|
740.90
|
3.3
|
7
|
13
|
196.99
|
6
|
|
|
[(1S,2S,4S,6R,7S,9R,13S,14R,15S,16S,17S)-4-benzoyloxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
|
632.70
|
6
|
0
|
10
|
123.66
|
7
|
|
|
(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
|
640.50
|
-1.2
|
11
|
18
|
306.73
|
7
|
|
|
(4E,9Z)-heptadeca-1,4,9-trien-6-yne-3,8-diol
|
262.40
|
4.6
|
2
|
2
|
40.46
|
9
|
|
|
Cimicifugoside H-2
|
634.80
|
0.8
|
6
|
10
|
173.98
|
7
|
|
|
Sabadelin
|
530.90
|
13.8
|
0
|
3
|
38.83
|
27
|
|
|
(2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5R,6R,10S)-5,6-dihydroxy-7-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
|
362.33
|
-3.5
|
6
|
10
|
161.6
|
3
|
|
|
methyl (1S,4aS,6S)-7-(acetyloxymethyl)-6-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylate
|
446.40
|
-3.3
|
5
|
12
|
181.44
|
8
|
|
|
(1S,2S,4S,6S,9S,10S,11R,13S,14S,15S,16R,17R,18R,19S)-8-ethyl-13,19-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11,15-tetrol
|
423.50
|
-1.9
|
4
|
8
|
115.15
|
3
|
|
|
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-9,16-dihydroxy-6,8,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
|
509.60
|
0
|
2
|
9
|
106.92
|
8
|
|
|
methyl 2-[(1R,2R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetate
|
240.29
|
0.7
|
1
|
4
|
63.6
|
7
|
|
|
(2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
|
636.80
|
2.4
|
6
|
10
|
158.3
|
3
|
|
|
[(2R,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] 2-hydroxyacetate
|
538.70
|
0.4
|
6
|
9
|
164.75
|
8
|
|
|
[(2E,6E)-8-[(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbonyl]oxy-2,6-dimethylocta-2,6-dienyl] (1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
|
884.90
|
-1.2
|
10
|
20
|
310.28
|
17
|
|
|
[(2E,6E)-8-[(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbonyl]oxy-3,7-dimethylocta-2,6-dienyl] (1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
|
884.90
|
-1.2
|
10
|
20
|
310.28
|
17
|
|
|
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
|
841.00
|
10.1
|
2
|
11
|
150.35
|
22
|
|
|
Ombuoside
|
638.60
|
-0.6
|
8
|
16
|
247.43
|
8
|
|
|
(3S)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
|
364.50
|
5.4
|
1
|
4
|
63.6
|
8
|
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