| Common Name |
Pebrellin
| Description |
Pebrellin is found in herbs and spices. Pebrellin is a constituent of Mentha piperita and Thymus piperella.Pebrellin belongs to the family of Flavonols. These are compounds that has the 3-hydroxyflavone backbone.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29546 (Pebrellin)
| Synonyms |
| Value |
Source |
2-(3,4-Dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-4H-1-benzopyran-4-oneHMDB
5,6-Dihydroxy-3',4',7,8-tetramethoxyflavoneHMDB
5,6-Dihydroxy-7,8,3',4'-tetramethoxyflavoneHMDB
| Chemical Formlia |
C19H18O8
| Average Molecliar Weight |
374.3414
| Monoisotopic Molecliar Weight |
374.100167552
| IUPAC Name |
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-4H-chromen-4-one
| Traditional Name |
pebrellin
| CAS Registry Number |
13509-93-8
| SMILES |
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(O)=C2O
| InChI Identifier |
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)16(22)18(25-3)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3
| InChI Key |
AREVFHPDZQHBHI-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Flavonoids
| Direct Parent |
8-O-methylated flavonoids
| Alternative Parents |
3-O-methylated flavonoids
4-O-methylated flavonoids
7-O-methylated flavonoids
5-hydroxyflavonoids
6-hydroxyflavonoids
Flavones
Chromones
Dimethoxybenzenes
Anisoles
Phenoxy compounds
Alkyl aryl ethers
Pyranones and derivatives
Vinylogous acids
Heteroaromatic compounds
Oxacyclic compounds
Hydrocarbon derivatives
Organic oxides
| Substituents |
3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
5-hydroxyflavonoid
6-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
O-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Flavones and Flavonols (LMPK12111486 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| 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 Solubility0.048 mg/mLALOGPS
logP2.63ALOGPS
logP2.38ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.24ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area103.68 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity96.79 m3·mol-1ChemAxon
Polarizability37.69 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 |
Membrane
| 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 |
271
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000691
| KNApSAcK ID |
C00013339
| Chemspider ID |
548972
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29546
| Metagene Link |
HMDB29546
| METLIN ID |
Not Available
| PubChem Compound |
632255
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: CAY10505
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 1426070
