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
- xanthotoxol
- 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
Structure for Xanthotoxol
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
External Links
- ChEBI
- 15709
- PubChem
- 65090
- Chemistry Dashboard
- DTXSID50173910
- KNApSAcK
- C00000582
- FooDB (Compounds)
- FDB000578
Taxonomy as Precursor
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Spectra
No spectra information available
Food Sources
No food source information available
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No inter-individual variations available