Xanthotoxol
precursor
Showing entry for Xanthotoxol
Identification
- PhytoHub ID
- PHUB000252
- Name
- Xanthotoxol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 202.165
- Monoisotopic Mass
- 202.026608673
- Chemical Formula
- C11H6O4
- IUPAC Name
- 9-hydroxy-7H-furo[3,2-g]chromen-7-one
- InChI Key
- JWVYQQGERKEAHW-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H
- SMILES
[H]OC1=C2OC(=O)C([H])=C([H])C2=C([H])C2=C1OC([H])=C2[H]
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 7.77e-01 g/l
- LogS (ALOGPS)
- -2.42
- LogP (ALOGPS)
- 1.90
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 59.67
- Refractivity
- 52.3706
- Polarizability
- 19.00915432008636
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9271450364718135
- pKa (strongest acidic)
- 8.191142083977683
- 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
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Coumarins and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Furanocoumarins
- Direct Parent Name
- 8-hydroxypsoralens
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-4-unsubstituted benzenoids", "Benzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["8-hydroxyfurocoumarin", "Furanocoumarins", "an 8-hydroxyfurocoumarin"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-4-unsubstituted benzenoid", "8-hydroxypsoralen", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
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