precursor

Showing entry for Isopimpinellin

Identification

PhytoHub ID
PHUB000241
Name
Isopimpinellin
Systematic Name
Not Available
Synonyms
  • 5,8-Dimethoxypsoralen
CAS Number
Not Available
Average Mass
246.218
Monoisotopic Mass
246.052823422
Chemical Formula
C13H10O5
IUPAC Name
4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one
InChI Key
DFMAXQKDIGCMTL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3
SMILES
COC1=C2OC=CC2=C(OC)C2=C1OC(=O)C=C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.46e-01 g/l
LogS (ALOGPS)
-3.23
LogP (ALOGPS)
2.01
Hydrogen Acceptors
3
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
57.9
Refractivity
63.31610000000002
Polarizability
23.839383555595724
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.864664323949568
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

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", "5-methoxypsoralens", "Alkyl aryl ethers", "Anisoles", "Benzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["Furanocoumarins", "psoralens"]
Substituent Names
["1-benzopyran", "5-methoxypsoralen", "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 Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQpositiveVView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQpositiveVView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQpositiveVView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQpositiveVView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQpositiveVView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQpositiveVView Spectrum
LC-MS/MSNot Availableinstrument=qTofpositiveVView Spectrum
LC-MS/MSNot Availableinstrument=Maxis II HD Q-TOF BrukerpositiveVView Spectrum
LC-MS/MSNot Availableinstrument=Maxis II HD Q-TOF BrukerpositiveVView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive40VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive20VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive10VView Spectrum
LC-MS/MSLC-ESI-QTOFUNKNOWNPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive40VView Spectrum

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

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