2,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
PubChem CID: 5118250
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| Compound Synonyms | 5,7-dihydroxy-2-(4-methoxyphenyl)chroman-4-one, 26207-61-4, MFCD00017313, PTP inhibitor, 4n, ACACETIN_met004, CHEMBL485252, SCHEMBL5067423, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-, (2S)-, CHEBI:193496, 5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one, BDBM243062, AKOS024287053, DB-051506, 5,7-Dihydroxy-2-(4-methoxy-phenyl)-chroman-4-one, 2,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one, 112-592-9 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Description | 5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-one is a member of the class of compounds known as 4'-o-methylated flavonoids. 4'-o-methylated flavonoids are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. 5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-one can be found in sweet orange, which makes 5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-one a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q15118 |
| Iupac Name | 5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Xlogp | 2.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMUJXQRRKBLVOO-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Logs | -4.113 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.92 |
| Synonyms | 2,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 9CI, Citrifoliol, Isosakuranetin, Kikokunetin, Ponciretin |
| Compound Name | 2,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.7013117428571425 |
| Inchi | InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 |
| Smiles | COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)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 Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Clinopodium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Odoratum (Plant) Rel Props:Source_db:npass_chem_all