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 Online Resources

No spectra information available

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 Metabolism

No data on inter-individual variations available

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