| Common Name |
1-(3-Methoxy-4-hydroxy)-phenyl-6,7-dihydroxy-isochroman
| Description |
1-(3-methoxy-4-hydroxy)-phenyl-6,7-dihydroxy-isochroman is a polyphenol compound found in foods of plant origin (PMID: 20428313 ). 1-(3-methoxy-4-hydroxy)-phenyl-6,7-dihydroxy-isochroman belongs to the family of Biphenyls and Derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29303 (1-(3-Methoxy-4-hydroxy)-phenyl-6,7-dihydroxy-isochroman)
| Synonyms |
| Value |
Source |
1-(3-Methoxy-4-hydroxy)-phenyl-6,7-dihydroxy-3,4-dihydro-1H-2-benzopyranHMDB
| Chemical Formlia |
C16H16O5
| Average Molecliar Weight |
288.2952
| Monoisotopic Molecliar Weight |
288.099773622
| IUPAC Name |
8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-2-benzopyran-6,7-diol
| Traditional Name |
8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-2-benzopyran-6,7-diol
| CAS Registry Number |
Not Available
| SMILES |
COC1=C(O)C=CC(=C1)C1=C(O)C(O)=CC2=C1COCC2
| InChI Identifier |
InChI=1S/C16H16O5/c1-20-14-7-10(2-3-12(14)17)15-11-8-21-5-4-9(11)6-13(18)16(15)19/h2-3,6-7,17-19H,4-5,8H2,1H3
| InChI Key |
NTXDKLARYKJXCA-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Benzenoids
| Sub Class |
Phenols
| Direct Parent |
Methoxyphenols
| Alternative Parents |
2-benzopyrans
Phenoxy compounds
Methoxybenzenes
Anisoles
Alkyl aryl ethers
1-hydroxy-2-unsubstituted benzenoids
Oxacyclic compounds
Dialkyl ethers
Hydrocarbon derivatives
| Substituents |
Benzopyran
Isochromane
Methoxyphenol
2-benzopyran
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.078 mg/mLALOGPS
logP2.1ALOGPS
logP2.47ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.09ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area79.15 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity78.48 m3·mol-1ChemAxon
Polarizability29.68 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
665
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000343
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29303
| Metagene Link |
HMDB29303
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: HMN-176
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
|
PMID: 10328995
