Identification

PhytoHub ID
PHUB000656
Name
Chrysosplenetin
Systematic Name
Not Available
Synonyms
  • Polycladin
  • Quercetagenin 3,6,7,3'-tetramethyl ether
CAS Number
Not Available
Average Mass
374.345
Monoisotopic Mass
374.10016754
Chemical Formula
C19H18O8
IUPAC Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one
InChI Key
NBVTYGIYKCPHQN-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
SMILES
COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1
Structure

Calculated Properties

Solubility (ALOGPS)
4.47e-02 g/l
LogS (ALOGPS)
-3.92
LogP (ALOGPS)
2.66
Hydrogen Acceptors
8
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
103.68000000000002
Refractivity
97.04120000000002
Polarizability
37.68828195780985
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.310828115417551
pKa (strongest acidic)
7.712977157548502
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
7-O-methylated flavonoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "3-O-methylated flavonoids", "3-methoxychromones", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "6-O-methylated flavonoids", "Alkyl aryl ethers", "Anisoles", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["Flavones and Flavonols", "a flavonol derivative", "dihydroxyflavone", "flavonols", "tetramethoxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-methoxychromone", "3-methoxyflavonoid-skeleton", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "6-methoxyflavonoid-skeleton", "7-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "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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