7-Methoxy-2-methyl-3-phenyl-4H-chromen-4-one
PubChem CID: 354368
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| Compound Synonyms | 7-Methoxy-2-methyl-3-phenyl-4H-chromen-4-one, 19725-44-1, 7-Methoxy-2-methylisoflavone, 7-methoxy-2-methyl-3-phenylchromen-4-one, 4H-1-benzopyran-4-one, 7-methoxy-2-methyl-3-phenyl-, NSC605906, 7-Methoxy-2-methyl-3-phenyl-chromen-4-one, SMR000148090, Oprea1_144261, Oprea1_185553, MLS000556973, MLS001048849, F0758-0028, SCHEMBL3204569, CHEMBL1322285, DTXSID50326626, CHEBI:172507, HMS2424B14, UAA72544, LMPK12050002, STK967940, AKOS002183215, NSC-605906, NCGC00284565-01, CS-0223938, EN300-117117, G59124, AB00460276-08, Z275254240 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Deep Smiles | COcccccc6)occc6=O))cccccc6)))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Glycyrrhiza glabra (licorice). 7-Methoxy-2-methylisoflavone is found in tea and herbs and spices. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00352, Q194T2, P51450, P04637, Q96QE3, P11712, P33261, P05177, P08659, P38398, Q9NUW8, Q13148 |
| Iupac Name | 7-methoxy-2-methyl-3-phenylchromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT94, NPT212, NPT213, NPT208 |
| Xlogp | 3.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O3 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRGWZIGGCNSFRY-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.955 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.2 |
| Synonyms | 7-Methoxy-2-methylisoflavone, 7-methoxy-2-methylisoflavone, flavone, iso, 7-methoxy-2-methyl |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 7-Methoxy-2-methyl-3-phenyl-4H-chromen-4-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 266.29 |
| 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 | -4.0111352 |
| Inchi | InChI=1S/C17H14O3/c1-11-16(12-6-4-3-5-7-12)17(18)14-9-8-13(19-2)10-15(14)20-11/h3-10H,1-2H3 |
| Smiles | CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC)C3=CC=CC=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-O-methylisoflavones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Glabra (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Angelica Glabra (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Begonia Glabra (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Boswellia Glabra (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Bougainvillea Glabra (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Dioscorea Glabra (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Glycyrrhiza (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Aspera (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Echinata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Lepidota (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Sp (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Squamulosa (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Triphylla (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Goupia Glabra (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Herniaria Glabra (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Hopea Glabra (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Horsfieldia Glabra (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Hypochoeris Glabra (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Indigofera Glabra (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Malpighia Glabra (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Mussaenda Glabra (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Persicaria Glabra (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Polypodium Glycyrrhiza (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Pongamia Glabra (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Stephania Glabra (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Ulmus Glabra (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Waldheimia Glabra (Plant) Rel Props:Reference: