precursor

Showing entry for Pebrellin

Identification

PhytoHub ID
PHUB000902
Name
Pebrellin
Systematic Name
Not Available
Synonyms
  • 5,6-Dihydroxy-7,8,3',4'-tetramethoxyflavone
CAS Number
Not Available
Average Mass
374.345
Monoisotopic Mass
374.10016754
Chemical Formula
C19H18O8
IUPAC Name
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-4H-chromen-4-one
InChI Key
AREVFHPDZQHBHI-UHFFFAOYSA-N
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
SMILES
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(O)=C2O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.80e-02 g/l
LogS (ALOGPS)
-3.89
LogP (ALOGPS)
2.63
Hydrogen Acceptors
8
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
103.68000000000002
Refractivity
96.7858
Polarizability
37.687374094200216
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.3027706073531045
pKa (strongest acidic)
8.114959121453861
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
O-methylated flavonoids
Direct Parent Name
8-O-methylated flavonoids
Alternative Parent Names
["3'-O-methylated flavonoids", "4'-O-methylated flavonoids", "5-hydroxyflavonoids", "6-hydroxyflavonoids", "7-O-methylated flavonoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Dimethoxybenzenes", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["Flavones and Flavonols"]
Substituent Names
["1-benzopyran", "3p-methoxyflavonoid-skeleton", "4p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "6-hydroxyflavonoid", "7-methoxyflavonoid-skeleton", "8-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Dimethoxybenzene", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Monocyclic benzene moiety", "O-dimethoxybenzene", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound", "Pyran", "Pyranone", "Vinylogous acid"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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