3-Methoxynobiletin
precursor
Showing entry for 3-Methoxynobiletin
Identification
- PhytoHub ID
- PHUB000648
- Name
- 3-Methoxynobiletin
- Systematic Name
- Not Available
- Synonyms
- 3,5,6,7,8,3',4'-Heptamethoxyflavone
- CAS Number
- Not Available
- Average Mass
- 432.425
- Monoisotopic Mass
- 432.142032353
- Chemical Formula
- C22H24O9
- IUPAC Name
- 2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4H-chromen-4-one
- InChI Key
- SSXJHQZOHUYEGD-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3
- SMILES
COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1
- Structure
Structure for 3-Methoxynobiletin
Calculated Properties
- Solubility (ALOGPS)
- 1.10e-02 g/l
- LogS (ALOGPS)
- -4.59
- LogP (ALOGPS)
- 2.39
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 8
- Polar Surface Area
- 90.91000000000003
- Refractivity
- 112.46899999999997
- Polarizability
- 44.46300880337262
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.093866335295456
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- Yes
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", "3-O-methylated flavonoids", "3-methoxychromones", "4'-O-methylated flavonoids", "5-O-methylated flavonoids", "6-O-methylated flavonoids", "7-O-methylated flavonoids", "Alkyl aryl ethers", "Anisoles", "Dimethoxybenzenes", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous esters"]
- External Descriptor Annotations
- ["Flavones and Flavonols"]
- Substituent Names
- ["1-benzopyran", "3-methoxychromone", "3-methoxyflavonoid-skeleton", "3p-methoxyflavonoid-skeleton", "4p-methoxyflavonoid-skeleton", "5-methoxyflavonoid-skeleton", "6-methoxyflavonoid-skeleton", "7-methoxyflavonoid-skeleton", "8-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Dimethoxybenzene", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "O-dimethoxybenzene", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound", "Pyran", "Pyranone", "Vinylogous ester"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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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