Sinensetin
precursor
Showing entry for Sinensetin
Identification
- PhytoHub ID
- PHUB000906
- Name
- Sinensetin
- Systematic Name
- Not Available
- Synonyms
- 5,6,7,3',4'-Pentamethoxyflavone
- CAS Number
- Not Available
- Average Mass
- 372.373
- Monoisotopic Mass
- 372.120902984
- Chemical Formula
- C20H20O7
- IUPAC Name
- 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one
- InChI Key
- LKMNXYDUQXAUCZ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3
- SMILES
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 8.48e-03 g/l
- LogS (ALOGPS)
- -4.64
- LogP (ALOGPS)
- 2.98
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 6
- Polar Surface Area
- 72.45000000000002
- Refractivity
- 99.28719999999998
- Polarizability
- 38.95804631875231
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.1999661548486955
- 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
- 7-O-methylated flavonoids
- Alternative Parent Names
- ["3'-O-methylated flavonoids", "4'-O-methylated flavonoids", "5-O-methylated flavonoids", "6-O-methylated flavonoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Dimethoxybenzenes", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous esters"]
- External Descriptor Annotations
- ["Flavones and Flavonols", "flavones", "pentamethoxyflavone"]
- Substituent Names
- ["1-benzopyran", "3p-methoxyflavonoid-skeleton", "4p-methoxyflavonoid-skeleton", "5-methoxyflavonoid-skeleton", "6-methoxyflavonoid-skeleton", "7-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 Phytohub
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found