Seselin
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
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
External Links
- ChEBI
- 69040
- PubChem
- 68229
- Chemistry Dashboard
- DTXSID60200322
- KNApSAcK
- C00000300
- MetaboLights
- MTBLC69040
- FooDB (Compounds)
- FDB012574
- PeakForestCompound
- 000221
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