Alloathyriol
PubChem CID: 44575387
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| Compound Synonyms | alloathyriol, 1,3,6-trihydroxy-7-methoxyxanthone, 1,3,6-trihydroxy-7-methoxy-9H-xanthen-9-one, 67370-97-2, 1,3,6-TRIHYDROXY-7-METHOXYXANTHEN-9-ONE, CHEMBL482243, CHEBI:174595, DTXSID301318041 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Description | Constituent of Garcinia dulcis (mundu). Alloathyriol is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,6-trihydroxy-7-methoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C14H10O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLZONBOPXUGYNY-UHFFFAOYSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.449 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.397 |
| Synonyms | 1,3,6-Trihydroxy-7-methoxyxanthone, Alloathyriol |
| Compound Name | Alloathyriol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 274.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8570136 |
| Inchi | InChI=1S/C14H10O6/c1-19-11-4-7-10(5-8(11)16)20-12-3-6(15)2-9(17)13(12)14(7)18/h2-5,15-17H,1H3 |
| Smiles | COC1=C(C=C2C(=C1)C(=O)C3=C(C=C(C=C3O2)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all