Vestitol
PubChem CID: 92503
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| Compound Synonyms | Vestitol, 56701-24-7, (+/-)-Vestitol, DL-Vestitol, 3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol, 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(2-hydroxy-4-methoxyphenyl)-, 2',7-DIHYDROXY-4'-METHOXYISOFLAVAN, Vestitol, (+/-)-, Z244UVZ669, (3R)-Vestitol, (R)-(-)-Vestitol, Vestitol, 3,4-Dihydro-3-(2-hydroxy-4-methoxyphenyl)-2H-1-benzopyran-7-ol, (+-)-Vestitol, UNII-Z244UVZ669, 3-(2-hydroxy-4-methoxyphenyl)chroman-7-ol, 3-(2-Hydroxy-4-methoxy-phenyl)chroman-7-ol, MEGxp0_000408, SCHEMBL1850123, ACon1_000883, CHEBI:69088, XRVFNNUXNVWYTI-UHFFFAOYSA-N, DTXSID801178444, GCA70124, AKOS028108537, FS-8805, NCGC00169266-01, NCGC00169266-02, DA-58991, DS-016521, 3-(2-Hydroxy-4-methoxyphenyl)-7-chromanol #, G90081, BRD-A15543399-001-01-6, Q27137428, B0005-190028 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Description | 3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-ol is a member of the class of compounds known as 4'-o-methylated isoflavonoids. 4'-o-methylated isoflavonoids are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. 3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-ol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-ol can be found in a number of food items such as celeriac, common salsify, medlar, and wax apple, which makes 3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-ol a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C16H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRVFNNUXNVWYTI-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Vestitol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6924599999999996 |
| Inchi | InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3 |
| Smiles | COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all