4',5,7-Trihydroxy-3,6-dimethoxyflavone
PubChem CID: 5352032
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| Compound Synonyms | 22697-65-0, 3,6-Dimethoxyapigenin, 4',5,7-Trihydroxy-3,6-dimethoxyflavone, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one, 6-Methoxykaempferol 3-methyl ether, VISCOSINE, 5,7,4'-Trihydroxy-3,6-dimethoxyflavone, 5V53651JOR, NSC-271638, CHEMBL351607, DTXSID00177221, GALETIN 3,6-DIMETHYL ETHER, NSC271638, 6-METHOXY-3-O-METHYLKAEMPFEROL, 6-HYDROXYKAEMPFEROL 3,6-DIMETHYL ETHER, trihydroxy-flavone, FLAVONE, 4',5,7-TRIHYDROXY-3,6-DIMETHOXY-, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-chromen-4-one, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one, 4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-3,6-DIMETHOXY-, UNII-5V53651JOR, SCHEMBL1156264, 3,6-Dimethoxy-5,7,4'-, DTXCID2099712, 3,6-DIMETHOXY KAEMPFEROL, HY-N1794, XAA69765, 4?,5,Trihydroxy-3,dimethoxyflavone, BDBM50292535, LMPK12112867, MFCD17166988, 6-Hydroxykaempferol 3,6-dimethylether, AKOS025287972, FS-9486, DB-332777, CS-0017647, 4',5,7-Trihydroxy-3,6-dimethoxyflavone, >=90% (LC/MS-ELSD), 5,7-Dihydroxy-2-(4-hydroxy-phenyl)-3,6-dimethoxy-chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccO)cccc6O))c=O)cco6)cccccc6))O))))))OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Description | 6-hydroxykaempferol 3,6-dimethylether, also known as 4',5,7-trihydroxy-3,6-dimethoxyflavone, is a member of the class of compounds known as 6-o-methylated flavonoids. 6-o-methylated flavonoids are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, 6-hydroxykaempferol 3,6-dimethylether is considered to be a flavonoid lipid molecule. 6-hydroxykaempferol 3,6-dimethylether is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-hydroxykaempferol 3,6-dimethylether can be found in sweet cherry, which makes 6-hydroxykaempferol 3,6-dimethylether a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P80457, n.a. |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDNPCXHBFYJXBJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.654 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.41 |
| Synonyms | 4',5,7-Trihydroxy-3,6-dimethoxyflavone, 6-Hydroxykaempferol 3,6-dimethyl ether, 4',5,7-trihydroxy-3',6,8-trimethoxy-flavone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 4',5,7-Trihydroxy-3,6-dimethoxyflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5943437333333335 |
| Inchi | InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3 |
| Smiles | COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Abutilon Theophrasti (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acacia Pycnantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Afrocarpus Falcatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Anemone Raddeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aralia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Asterogyne Martiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Audouinia Tentaculata (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Baccharis Magellanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Beilschmiedia Volckii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Berkheya Zeyheri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Canella Winterana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Carlina Acaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
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FOUND_INto/from Clausena Lansium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
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FOUND_INto/from Robinsonia Gracilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Salvia Digitaloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
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