2,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
PubChem CID: 171769
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| Compound Synonyms | rac-Vestitone, 66211-83-4, 7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one, 57462-46-1, 2,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, 2,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, (+/-)-2',7-Dihydroxy-4'-methoxyisoflavanone, (+/-)-Vestitone, (3R,3S)-vestitone, CHEMBL1087009, EX-A7843K, DTXSID40984698, 7,2'-Dihydroxy-4'methoxyisoflavanon, LMPK12050462, 2',7-Dihydroxy-4'-methoxyisoflavanone, G82578, 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-, 7-Hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Description | Isolated from Trifolium repens (white clover). Vestitone is found in many foods, some of which are climbing bean, lichee, sesbania flower, and grass pea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 2.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQCJOKYOIJVEFN-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Logs | -3.794 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.418 |
| Synonyms | 2',7-Dihydroxy-4'-methoxyisoflavanone, Vestitone, (3R3S)-Vestitone, 2,3-dihydro-7-Hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one |
| Substituent Name | Methoxyisoflavonoid skeleton, Hydroxyisoflavonoid, Isoflavanone, Isoflavanol, Isoflavan, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Chromane, Methoxybenzene, Aryl alkyl ketone, Aryl ketone, Phenol ether, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Compound Name | 2,3-Dihydro-7-hydroxy-3-(2-hydroxy-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 | -3.373711742857143 |
| Inchi | InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3 |
| Smiles | COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 4'-O-methylated isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all