Identification

PhytoHub ID
PHUB000244
Name
Psoralen
Systematic Name
Not Available
Synonyms
  • 6,7-Furanocoumarin
  • Ficusin
CAS Number
Not Available
Average Mass
186.166
Monoisotopic Mass
186.031694053
Chemical Formula
C11H6O3
IUPAC Name
psoralen
InChI Key
ZCCUUQDIBDJBTK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
SMILES
O=C1OC2=CC3=C(C=CO3)C=C2C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.34e-01 g/l
LogS (ALOGPS)
-3.14
LogP (ALOGPS)
2.15
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
39.44
Refractivity
50.389700000000005
Polarizability
18.09736649699071
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.8920811389599157
pKa (strongest acidic)
Not Available
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy

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
Psoralens
Alternative Parent Names
["1-benzopyrans", "Benzenoids", "Benzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["Furanocoumarins", "a small molecule", "psoralens"]
Substituent Names
["1-benzopyran", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Psoralen", "Pyran", "Pyranone"]

Spectra

Record IDSourceDescriptionView
BML00644MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00655MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00666MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML82015MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
KZ000069MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR010228MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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