3,5,7-Trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 482576
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| Compound Synonyms | 4'-O-Methyltaxifolin, 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one, 4'-O-Methyldihydroquercetin, Blumeatin A, taxifolin 4'-methyl ether, CHEMBL451709, SCHEMBL16887881, CHEBI:193113, VCA41127, 3,5,7,3'-tetrahydroxy-4'-methoxyflavanone, B0005-476478, 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Description | Isolated from Blumea balsamifera (sambong). 3,3',5,7-Tetrahydroxy-4'-methoxyflavanone is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204, P22309, P0DMM9 |
| Iupac Name | 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Xlogp | 1.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Molecular Formula | C16H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQNGHARGJDXHKF-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Logs | -3.729 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.908 |
| Synonyms | 3,3',5,7-Tetrahydroxy-4'-methoxyflavanone, 3',5,7-Trihydroxy-4'-methoxydihydroflavonol, Taxifolin 4'-methyl ether, Dihydrotamarixetin, 3,3',5,7-Tetrahydroxy-4'-methoxyflavone |
| Compound Name | 3,5,7-Trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 318.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.873829156521739 |
| Inchi | InChI=1S/C16H14O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3 |
| Smiles | COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 4'-O-methylated flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Blumea Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients