12-Deacetylphomoxanthone
PubChem CID: 73293507
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| Compound Synonyms | 12-deacetylphomoxanthone, [(3S,4S,4aS)-5-[(5S,6S,10aS)-5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate, ((3S,4S,4aS)-5-((5S,6S,10aS)-5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl)-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl)methyl acetate, ((5S,5's,6S,6's,10AS,10'as)-5,5'-bis(acetyloxy)-1,1',9,9'-tetrahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10ah,10'ah-(4,4'-bixanthene)-10a-yl)methyl acetic acid, [(5S,5's,6S,6's,10AS,10'as)-5,5'-bis(acetyloxy)-1,1',9,9'-tetrahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10ah,10'ah-[4,4'-bixanthene]-10a-yl]methyl acetic acid, CHEBI:204322 |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S,4S,4aS)-5-[(5S,6S,10aS)-5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C36H36O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CJMACRHPNHADNA-PGQKKIPJSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -4.954 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.512 |
| Compound Name | 12-Deacetylphomoxanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 708.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.621965447058827 |
| Inchi | InChI=1S/C36H36O15/c1-14-10-23(43)27-29(45)25-21(41)8-6-19(31(25)50-35(27,12-37)33(14)48-17(4)39)20-7-9-22(42)26-30(46)28-24(44)11-15(2)34(49-18(5)40)36(28,51-32(20)26)13-47-16(3)38/h6-9,14-15,33-34,37,41-42,45-46H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m0/s1 |
| Smiles | C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O[C@]2([C@H]1OC(=O)C)CO)C4=C5C(=C(C=C4)O)C(=C6C(=O)C[C@@H]([C@@H]([C@@]6(O5)COC(=O)C)OC(=O)C)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients