Auranetin
PubChem CID: 10643
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| Compound Synonyms | Auranetin, 522-16-7, Aurantin, 3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one, 6532ZBU2J5, UNII-6532ZBU2J5, FLAVONE, 3,4',6,7,8-PENTAMETHOXY-, DTXSID40966575, 4H-1-Benzopyran-4-one, 3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-, 3,4',6,7,8-Pentamethoxyflavone, 3,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 12619-61-3, CHEBI:175776, DTXCID601394208, 3,6,7,8,4'-pentamethoxyflavone, AAA52216, LMPK12111612, DB-228470, 3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one, 610-798-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccccc6))coccOC))cOC))ccc6c=O)c%10OC))))))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from orange peel (Citrus aurantium). Auranetin is found in citrus. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.2 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGNOHOXRWCCDLK-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -5.255 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 5.209 |
| Synonyms | 3,4',6,7,8-Pentamethoxyflavone, Auranetin, Aurantin, 3,6,7,8,4'-pentamethoxyflavone, auranetin |
| Substituent Name | 8-methoxyflavonoid-skeleton, 7-methoxyflavonoid-skeleton, 6-methoxyflavonoid-skeleton, 4p-methoxyflavonoid-skeleton, 3-methoxyflavonoid-skeleton, Flavone, Chromone, 1-benzopyran, Benzopyran, Methoxybenzene, Phenol ether, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | Auranetin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.8733311185185193 |
| Inchi | InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)16-19(25-4)15(21)13-10-14(23-2)18(24-3)20(26-5)17(13)27-16/h6-10H,1-5H3 |
| Smiles | COC1=CC=C(C=C1)C2=C(C(=O)C3=CC(=C(C(=C3O2)OC)OC)OC)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 8-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Acida (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Bergamia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Citrus Chachiensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Citrus Decumana (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Citrus Erythrosa (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Citrus Funadoko (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Citrus Grandis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Citrus Hassaku (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Citrus Hybr (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Citrus Hystrix (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Citrus Indica (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Citrus Jambhiri (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Citrus Junos (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Citrus Latifolia (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Citrus Latipes (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:ISBN:9788172360818 - 21. Outgoing r'ship
FOUND_INto/from Citrus Limonia (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Citrus Mitis (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Citrus Nobilis (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Citrus Pennivesiculata (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Citrus Pseudolimon (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Citrus Reshni (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Citrus Rugulosa (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Citrus Sudachii (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Citrus Tachibana (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Citrus Tamurana (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Citrus Tangemna (Plant) Rel Props:Reference: - 38. Outgoing r'ship
FOUND_INto/from Citrus Tangerina (Plant) Rel Props:Reference: - 39. Outgoing r'ship
FOUND_INto/from Citrus Tankan (Plant) Rel Props:Reference: - 40. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Reference: - 41. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Reference: - 42. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Reference: - 43. Outgoing r'ship
FOUND_INto/from Citrus X (Plant) Rel Props:Reference: - 44. Outgoing r'ship
FOUND_INto/from Citrus Yuko (Plant) Rel Props:Reference: