5-Hydroxy-3,7,8,3',4'-pentamethoxyflavone
PubChem CID: 10200272
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| Compound Synonyms | 5-Hydroxy-3,7,8,3',4'-pentamethoxyflavone, Gossypetin 3,7,8,3',4'-pentamethyl ether, 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone, 2-(3,4-Dimethoxyphenyl)-5-hydroxy-3,7,8-trimethoxy-4H-1-benzopyran-4-one, CHEMBL479326, SCHEMBL1764425, CHEBI:175927, LMPK12113254, 2-(3,4-DIMETHOXYPHENYL)-5-HYDROXY-3,7,8-TRIMETHOXYCHROMEN-4-ONE |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Description | 3,3',4',7,8-pentamethylgossypetin, also known as 8-O-methylretusin, is a member of the class of compounds known as 8-o-methylated flavonoids. 8-o-methylated flavonoids are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, 3,3',4',7,8-pentamethylgossypetin is considered to be a flavonoid lipid molecule. 3,3',4',7,8-pentamethylgossypetin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3,3',4',7,8-pentamethylgossypetin can be found in sweet orange, which makes 3,3',4',7,8-pentamethylgossypetin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7,8-trimethoxychromen-4-one |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | 3.4 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | O-methylated flavonoids |
| Molecular Formula | C20H20O8 |
| Inchi Key | NPMMYTVKEWLZKD-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | 2-(3,4-Dimethoxyphenyl)-5-hydroxy-3,7,8-trimethoxy-4H-1-benzopyran-4-one, 3,3',4',7,8-Pentamethylgossypetin, 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone, 5-Hydroxy-3,7,8,3',4'-pentamethoxyflavone, 8-O-Methylretusin |
| Compound Name | 5-Hydroxy-3,7,8,3',4'-pentamethoxyflavone |
| Kingdom | Organic compounds |
| Exact Mass | 388.116 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 388.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C20H20O8/c1-23-12-7-6-10(8-13(12)24-2)17-20(27-5)16(22)15-11(21)9-14(25-3)18(26-4)19(15)28-17/h6-9,21H,1-5H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 8-O-methylated flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all