7-Hydroxy-3,5,6,3',4'-pentamethoxyflavone
PubChem CID: 9843255
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| Compound Synonyms | 7-Hydroxy-3,5,6,3',4'-pentamethoxyflavone, Quercetagetin 3,5,6,3',4'-pentamethyl ether, 7-hydroxy-3,3',4',5,6-pentamethoxyflavone, SCHEMBL1764647, LMPK12113016 |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Description | 7-hydroxy-3,3',4',5,6-pentamethoxyflavone 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, 7-hydroxy-3,3',4',5,6-pentamethoxyflavone is considered to be a flavonoid lipid molecule. 7-hydroxy-3,3',4',5,6-pentamethoxyflavone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7-hydroxy-3,3',4',5,6-pentamethoxyflavone can be found in common bean, green bean, sweet orange, and yellow wax bean, which makes 7-hydroxy-3,3',4',5,6-pentamethoxyflavone a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dimethoxyphenyl)-7-hydroxy-3,5,6-trimethoxychromen-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C20H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFMQEEUDLFLPFL-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2-(3,4-Dimethoxyphenyl)-7-hydroxy-3,5,6-trimethoxy-4H-1-benzopyran-4-one, 7-Hydroxy-3,3',4',5,6-pentamethoxyflavone, 7-Hydroxy-3,5,6,3',4'-pentamethoxyflavone, Quercetagetin 3,5,6,3',4'-pentamethyl ether |
| Compound Name | 7-Hydroxy-3,5,6,3',4'-pentamethoxyflavone |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -3.7300635428571436 |
| Inchi | InChI=1S/C20H20O8/c1-23-12-7-6-10(8-13(12)24-2)17-20(27-5)16(22)15-14(28-17)9-11(21)18(25-3)19(15)26-4/h6-9,21H,1-5H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3OC)OC)O)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all