Isogentisin
precursor
Showing entry for Isogentisin
Identification
- PhytoHub ID
- PHUB001679
- Name
- Isogentisin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 258.229
- Monoisotopic Mass
- 258.052823422
- Chemical Formula
- C14H10O5
- IUPAC Name
- 1,3-dihydroxy-7-methoxy-9H-xanthen-9-one
- InChI Key
- FVIYCYAHKMJVJK-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3
- SMILES
COC1=CC=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.34e-01 g/l
- LogS (ALOGPS)
- -3.04
- LogP (ALOGPS)
- 2.84
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 75.99000000000001
- Refractivity
- 67.24130000000001
- Polarizability
- 25.37589186610772
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.724115845427445
- pKa (strongest acidic)
- 7.547897263384937
- Number of Rings
- 3
- 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
- Benzopyrans
- Super-class
- Organoheterocyclic compounds
- Sub-class
- 1-benzopyrans
- Direct Parent Name
- Xanthones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous acids"]
- External Descriptor Annotations
- ["aromatic ether", "polyphenol", "xanthenes", "xanthones"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone", "Vinylogous acid", "Xanthone"]
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