Apigenin 7,4'-dimethyl ether
PubChem CID: 5281601
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| Compound Synonyms | 5128-44-9, 7,4'-Di-O-methylapigenin, Apigenin 7,4'-dimethyl ether, Apigenin dimethylether, Genkwanin 4'-methyl ether, 5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one, 4',7-DIMETHOXY-5-HYDROXYFLAVONE, 4',7-Dimethylapigenin, 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one, Apigenin 4',7-dimethyl ether, 5-Hydroxy-4',7-dimethoxyflavone, 5-Hydroxy-7,4'-dimethoxyflavone, Acacetin 7-o-methyl ether, APIGENIN DIMETHYL ETHER, LVC8MF8MWR, C17H14O5, NSC 94547, NSC-94547, Flavone, 5-hydroxy-4',7-dimethoxy-, 4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-, CHEBI:2769, NSC94547, 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 4,7-dimethoxy-5-hydroxyflavone, Dimethoxylapigenin, EINECS 225-867-4, Flavone, 5-hydroxy-4,7-dimethoxy-, Flavone,7-dimethoxy-, 7-METHYLACACETIN, UNII-LVC8MF8MWR, Apigenin, 7,4'-dimethyl, apigenin-7,4'-dimethylether, apigenin-7,4'-dimethyl ether, CHEMBL350958, SCHEMBL1176691, 5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-benzopyrone, BDBM23413, HY-N2144R, 7,4'-dimethoxy-5-hydroxyflavone, DTXSID50199276, Flavone,5-hydroxy-4-7-dimethoxy, 4',7-DI-O-METHYLAPIGENIN, 4',7-Dimethoxy-5-hydroxy flavone, 5'-Hydroxy-7,4'-dimethoxyflavone, 5-Hydroxy-4',7-dimethoxy-flavone, BCP18481, HY-N2144, LMPK12111029, NSC815096, s3918, ZB1877, AKOS016009507, 7,4'-Di-O-methylapigenin (Standard), CCG-214072, CS-5798, FA65396, NSC-815096, AC-34635, BS-17161, DB-118461, NS00032247, F16184, SR-05000002549, SR-05000002549-1, Q23050245, 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-, Apigenin 7,4'-dimethyl ether pound>>Apigenin dimethylether, 4',7-Dimethoxy-5-hydroxyflavone, 4',7-O-Dimethylapigenin, 4',7-Dimethoxyapigenin, Apigenin-4',7-di-O-methyl ether |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6))ccc=O)cco6)cccc6O)))OC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Flavonoids |
| Description | 4'-methylgenkwanin, also known as apigenin dimethylether or 4',7-dimethylapigenin, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 4'-methylgenkwanin is considered to be a flavonoid lipid molecule. 4'-methylgenkwanin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4'-methylgenkwanin can be found in common sage and sweet basil, which makes 4'-methylgenkwanin a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P25099, P30543, P0DMS8, P28593, Q86831, P22460 |
| Iupac Name | 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZERJKGWTQYMBB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.448 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.002 |
| Synonyms | 4'-Methylgenkwanin, 4',7-Dimethylapigenin, 5-Hydroxy-4',7-dimethoxyflavone, 5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-benzopyrone, 5-Hydroxy-7,4'-dimethoxyflavone, Apigenin 4',7-dimethyl ether, Apigenin 7,4'-dimethyl ether, Apigenin-7,4'-dimethyl ether, Genkwanin 4'-methyl ether, 4,7-Dimethoxy-5-hydroxyflavone, Apigenin dimethylether, 4',7-Di-O-methylapigenin, 4'-Methoxytectochrysin, 4’,7-Di-O-methylapigenin, 4’,7-Dimethylapigenin, 4’-Methoxytectochrysin, 5-Hydroxy-4’,7-dimethoxyflavone, 5-Hydroxy-7,4’-dimethoxyflavone, 5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one, 7,4'-Di-O-methylapigenin, 7,4'-Dimethylapigenin, 7,4’-Di-O-methylapigenin, 7,4’-Dimethylapigenin, 7-Methylacacetin, 7-O-Methylacacetin, Acacetin 7-methyl ether, Apigenin 4’,7-dimethyl ether, Apigenin 7,4’-dimethyl ether, Apigenin dimethyl ether, Apigenin-7,4-dimethyl ether, Apigenin-7,4’-dimethyl ether, Genkwanin 4’-methyl ether, 5-hydroxy-4',7-dimethoxyflavone, 5-hydroxy-7,4'-dimethoxyflavone, apigenin dimethyl ether, apigenin, 7,4'-dimethyl, apigenin-7,4'-dimethyl ether, flavone, 5-hydroxy-4',7-dimethoxy |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Apigenin 7,4'-dimethyl ether |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.29 |
| 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 | -3.623504618181818 |
| Inchi | InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3 |
| Smiles | COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Afrocarpus Gracilior (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Agave Xylonacantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Alpinia Oxyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Amorphophallus Konjac (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Angelica Saxatilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Aniba Santalodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Anthemis Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Antiphiona Pinnatisecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
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FOUND_INto/from Astragalus Circassicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
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FOUND_INto/from Breonia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
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