Cyclokievitone
precursor
Showing entry for Cyclokievitone
Identification
- PhytoHub ID
- PHUB001713
- Name
- Cyclokievitone
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 354.358
- Monoisotopic Mass
- 354.1103383
- Chemical Formula
- C20H18O6
- IUPAC Name
- 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-4-one
- InChI Key
- AWLFGFDTGPLHKG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3
- SMILES
CC1(C)OC2=CC(O)=C3C(=O)C(COC3=C2C=C1)C1=CC=C(O)C=C1O
- Structure
Structure for Cyclokievitone
Calculated Properties
- Solubility (ALOGPS)
- 2.57e-02 g/l
- LogS (ALOGPS)
- -4.14
- LogP (ALOGPS)
- 3.50
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 96.22000000000001
- Refractivity
- 96.06990000000002
- Polarizability
- 36.14127817195387
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.6328361189457175
- pKa (strongest acidic)
- 8.667837305047259
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Isoflavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Isoflavans
- Direct Parent Name
- 8-prenylated isoflavanones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "2,2-dimethyl-1-benzopyrans", "Alkyl aryl ethers", "Aryl alkyl ketones", "Benzene and substituted derivatives", "Chromones", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavanols", "Organic oxides", "Oxacyclic compounds", "Pyranochromenes", "Pyranoisoflavonoids", "Resorcinols", "Vinylogous acids"]
- External Descriptor Annotations
- ["Isoflavonoids", "isoflavanones"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2,2-dimethyl-1-benzopyran", "8-prenylated isoflavanone", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Chromane", "Chromone", "Ether", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavanol", "Ketone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyranochromene", "Pyranoisoflavonoid", "Resorcinol", "Vinylogous acid"]
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