precursor

Showing entry for Seselin

Identification

PhytoHub ID
PHUB000248
Name
Seselin
Systematic Name
Not Available
Synonyms
  • Amyrolin
CAS Number
Not Available
Average Mass
228.247
Monoisotopic Mass
228.078644246
Chemical Formula
C14H12O3
IUPAC Name
8,8-dimethyl-2H,8H-pyrano[2,3-h]chromen-2-one
InChI Key
QUVCQYQEIOLHFZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3
SMILES
CC1(C)OC2=C(C=C1)C1=C(C=CC(=O)O1)C=C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.00e-02 g/l
LogS (ALOGPS)
-3.76
LogP (ALOGPS)
3.00
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
35.53
Refractivity
65.94200000000001
Polarizability
23.955101574716128
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.90678503664917
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 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
Pyranocoumarins
Direct Parent Name
Angular pyranocoumarins
Alternative Parent Names
["2,2-dimethyl-1-benzopyrans", "Alkyl aryl ethers", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranochromenes", "Pyranones and derivatives"]
External Descriptor Annotations
["coumarins"]
Substituent Names
["1-benzopyran", "2,2-dimethyl-1-benzopyran", "Alkyl aryl ether", "Angular pyranocoumarin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranochromene", "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 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

Back