Identification

PhytoHub ID
PHUB000909
Name
Thymonin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
360.318
Monoisotopic Mass
360.084517475
Chemical Formula
C18H16O8
IUPAC Name
5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one
InChI Key
QZBUZNZTCQCSJK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3
SMILES
COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C(O)=C(OC)C(OC)=C2O1
Structure

Calculated Properties

Solubility (ALOGPS)
8.20e-02 g/l
LogS (ALOGPS)
-3.64
LogP (ALOGPS)
2.71
Hydrogen Acceptors
8
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
114.68000000000002
Refractivity
92.30350000000001
Polarizability
35.63604420073082
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.4290993791559385
pKa (strongest acidic)
8.099201110996193
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
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-O-methylated flavonoids", "5-hydroxyflavonoids", "6-hydroxyflavonoids", "7-O-methylated flavonoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["trihydroxyflavone", "trimethoxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "6-hydroxyflavonoid", "7-methoxyflavonoid-skeleton", "8-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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