5,6,2'-Trimethoxyflavone
PubChem CID: 14484690
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5,6,2'-Trimethoxyflavone, 16266-97-0, 2',5,6-trimethoxyflavone, 5,6-DIMETHOXY-2-(2-METHOXYPHENYL)CHROMEN-4-ONE, 5,6-dimethoxy-2-(2-methoxyphenyl)-4H-chromen-4-one, 5,6-Dimethoxy-2-(2-methoxyphenyl)-4H-1-benzopyran-4-one, 2',5,6-Trimethoxyflavon, NC3M2X9J4J, SCHEMBL4737927, Flavone, 2',5,6-trimethoxy-, CHEBI:174991, DTXSID901206298, LMPK12110086, AKOS040735636, DA-09605, XT161926, 4H-1-Benzopyran-4-one, 5,6-dimethoxy-2-(2-methoxyphenyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6ccc=O)cco6)cccc6OC)))OC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Casimiroa edulis (Mexican apple). 2',5,6-Trimethoxyflavone is found in pomes. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dimethoxy-2-(2-methoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQWXFMQSQNSHKI-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.354 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 2.913 |
| Synonyms | 2',5,6-Trimethoxyflavone, 5,6,2'-Trimethoxyflavone, 2',5,6,-trimethoxyflavone |
| Substituent Name | 6-methoxyflavonoid-skeleton, 5-methoxyflavonoid-skeleton, 2p-methoxyflavonoid-skeleton, Flavone, Chromone, 1-benzopyran, Benzopyran, Methoxybenzene, Phenol ether, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous ester, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 5,6,2'-Trimethoxyflavone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.3 |
| 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 | -3.4761728086956527 |
| Inchi | InChI=1S/C18H16O5/c1-20-13-7-5-4-6-11(13)16-10-12(19)17-14(23-16)8-9-15(21-2)18(17)22-3/h4-10H,1-3H3 |
| Smiles | COC1=C(C2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 6-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Amomum Reticulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Caralluma Russeliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Casimiroa Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Monetaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Espeletiopsis Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Helianthus Californicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Plectranthus Hereroensis (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Polypodium Aureum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Spiraea Prunifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Ursinia Anthemoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all