Gossypetin hexamethyl ether
PubChem CID: 146093
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| Compound Synonyms | Gossypetin hexamethyl ether, 3,5,7,8,3',4'-Hexamethoxyflavone, 7741-47-1, 2-(3,4-Dimethoxyphenyl)-3,5,7,8-tetramethoxy-4H-1-benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxychromen-4-one, DTXSID60228122, 3,3',4',5,7,8-Hexamethoxyflavone, 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxy-, 3,5,7,8,3 inverted exclamation marka,4 inverted exclamation marka-Hexamethoxyflavone, Hexamethylgossypetin, SCHEMBL988273, DTXCID80150613, CHEBI:175984, XBZIUXVIWRAJKB-UHFFFAOYSA-N, HY-N11166, LMPK12113255, 3,5,7,8,3a?4a?Hexamethoxyflavone, DA-69874, CS-0639018 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccccc6OC)))))coccOC))cOC))ccc6c=O)c%10OC)))))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Valencia orange peel (Citrus sinensis) and shepherds purse (Capsella bursa-pastoris). Hexamethylgossypetin is found in sweet orange and citrus. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XBZIUXVIWRAJKB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | 2-(3,4-Dimethoxyphenyl)-3,5,7,8-tetramethoxy-4H-1-benzopyran-4-one, 3-chloro-4-Methylanilinium hydrogen sulphate, 3,3',4',5,7,8-Hexamethoxyflavone, 3,3',4',5,7,8-Hexamethylgossypetin, 3,5,7,8,3',4'-Hexamethoxyflavone, Gossypetin hexamethyl ether, Hexamethylgossypetin, hexa-me ether-gossypetin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | Gossypetin hexamethyl ether |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 402.4 |
| 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 | -3.9443496620689666 |
| Inchi | InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(25-3)10-15(26-4)19(27-5)20(16)29-18/h7-10H,1-6H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC)OC |
| 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 Aesculus Turbinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alnus Alnobetula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Argyreia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artocarpus Styracifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dorstenia Mannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Forsythia Giraldiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Krameria Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Swertia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Vernonia Profuga (Plant) Rel Props:Source_db:npass_chem_all