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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4m-0209000000-ff3178773a198f4914e92017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0uk9-2201950000-d13bd2c4d87bfe06d8f92017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-165a561e5f59fcf338192016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0019000000-ab08215b672ff2eec35c2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0570-1579000000-a82571367e1178e5c1762016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-a7c044b83f84d869ffd92016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-0009000000-0de21ff55e095a013c332016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-1298000000-c3a2e217842a85f1edb82016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-15f06bca4340439c6e172021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-e5b7b3b75ce9044a8ad92021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1159-0109000000-0f06c93d0ebd4ea71d102021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-cdd285bfe958aaef46d52021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05gi-0009000000-dbe601069a0f5ab5fa352021-09-22View Spectrum

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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