5,6-Dihydroxy-7,3',4'-Trimethoxyflavone
PubChem CID: 10020367
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| Compound Synonyms | 5,6-Dihydroxy-7,3',4'-Trimethoxyflavone, 6-Hydroxyluteolin 7,3',4'-trimethyl ether, SCHEMBL6243500, CHEMBL4127607, LMPK12111240 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Description | 6-hydroxyluteolin 7,3',4'-trimethyl ether 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, 6-hydroxyluteolin 7,3',4'-trimethyl ether is considered to be a flavonoid lipid molecule. 6-hydroxyluteolin 7,3',4'-trimethyl ether is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-hydroxyluteolin 7,3',4'-trimethyl ether can be found in peppermint and pot marjoram, which makes 6-hydroxyluteolin 7,3',4'-trimethyl ether a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C18H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIEMGQKOGFTYLN-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.809 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.455 |
| Synonyms | 2-(3,4-Dimethoxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one, 5,6-Dihydroxy-3',4',7-trimethoxyflavone, 5,6-Dihydroxy-7,3',4'-Trimethoxyflavone, 6-Hydroxyluteolin 7,3',4'-trimethyl ether |
| Compound Name | 5,6-Dihydroxy-7,3',4'-Trimethoxyflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5388778000000007 |
| Inchi | InChI=1S/C18H16O7/c1-22-11-5-4-9(6-13(11)23-2)12-7-10(19)16-14(25-12)8-15(24-3)17(20)18(16)21/h4-8,20-21H,1-3H3 |
| Smiles | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dacryodes Normandii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mulguraea Tridens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Riccia Fluitans (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Thymus Piperella (Plant) Rel Props:Source_db:cmaup_ingredients