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
Similar Structures

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 Precursor

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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