Xanthotoxin
precursor
Showing entry for Xanthotoxin
Identification
- PhytoHub ID
- PHUB000251
- Name
- Xanthotoxin
- Systematic Name
- Not Available
- Synonyms
- 8-Methoxypsoralen
- Ammoidin
- Methoxsalen
- CAS Number
- Not Available
- Average Mass
- 216.192
- Monoisotopic Mass
- 216.042258738
- Chemical Formula
- C12H8O4
- IUPAC Name
- 9-methoxy-7H-furo[3,2-g]chromen-7-one
- InChI Key
- QXKHYNVANLEOEG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
- SMILES
COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
- Structure
Structure for Xanthotoxin
Calculated Properties
- Solubility (ALOGPS)
- 1.64e-01 g/l
- LogS (ALOGPS)
- -3.12
- LogP (ALOGPS)
- 2.10
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 48.67
- Refractivity
- 56.852900000000005
- Polarizability
- 20.976680923882206
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9251351971985664
- 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
- No
External Links
- ChEBI
- 18358
- PubChem
- 4114
- Chemistry Dashboard
- DTXSID8020830
- KNApSAcK
- C00000576
- MetaboLights
- MTBLC18358
- Phenol-Explorer
- 719
- FooDB (Compounds)
- FDB012474
- PeakForestCompound
- 000224
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-methoxypsoralens
- Alternative Parent Names
- ["1-benzopyrans", "Alkyl aryl ethers", "Anisoles", "Benzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["Furanocoumarins", "Polyketides", "an 8-methoxyfurocoumarin", "aromatic ether", "psoralens"]
- Substituent Names
- ["1-benzopyran", "8-methoxypsoralen", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Ether", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| BML00961 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML00970 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML00979 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
| BML80645 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| PB006122 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
| PB006163 | MassBank | LC-ESI-QTOF Spectrum - 15 eV, unspecified | View Spectra |
| PB006164 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
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 Metabolism
No data on inter-individual variations available