Alpinone 3-acetate
PubChem CID: 15109631
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| Compound Synonyms | Alpinone 3-acetate, 139906-49-3, 3-Acetylpinobanksin-7-methyl ether, [(2R,3R)-5-hydroxy-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate, CHEMBL1095955, HY-N8450, AKOS040761344, DA-60953, CS-0144270 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-5-hydroxy-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C18H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXVKJERGKQQVSX-MSOLQXFVSA-N |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Alpinone 3-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9282839999999997 |
| Inchi | InChI=1S/C18H16O6/c1-10(19)23-18-16(21)15-13(20)8-12(22-2)9-14(15)24-17(18)11-6-4-3-5-7-11/h3-9,17-18,20H,1-2H3/t17-,18+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)OC)C3=CC=CC=C3 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients