precursor

Showing entry for Axillarin

Identification

PhytoHub ID
PHUB000655
Name
Axillarin
Systematic Name
Not Available
Synonyms
  • Quercetagenin 3,6-dimethyl ether
CAS Number
Not Available
Average Mass
346.291
Monoisotopic Mass
346.068867411
Chemical Formula
C17H14O8
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-chromen-4-one
InChI Key
KIGVXRGRNLQNNI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3
SMILES
COC1=C(O)C2=C(OC(=C(OC)C2=O)C2=CC(O)=C(O)C=C2)C=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.11e-01 g/l
LogS (ALOGPS)
-3.49
LogP (ALOGPS)
2.66
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
3
Polar Surface Area
125.68000000000002
Refractivity
88.07660000000001
Polarizability
33.4803745997094
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.609271269492251
pKa (strongest acidic)
6.9019105720865355
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
Flavonols

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
O-methylated flavonoids
Direct Parent Name
6-O-methylated flavonoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-O-methylated flavonoids", "3-methoxychromones", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Anisoles", "Benzene and substituted derivatives", "Catechols", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["Flavones and Flavonols", "dimethoxyflavone", "flavonols", "tetrahydroxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-methoxychromone", "3-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "6-methoxyflavonoid-skeleton", "7-hydroxyflavonoid", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "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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