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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0j7r-1960000000-f71d1ee8ecbd8aa8addd2017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-f2cc6b8594e32378fd2e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0490000000-178b79bfec179896733a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00rl-2900000000-69550ecd48575335803c2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-47aaf3dca13f1cacd42f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0390000000-5a6dd1332d117ad1ebd32016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07vi-0920000000-9bc9f11ee78ed297789e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-f0e0fc28215258fdeb312021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004r-0490000000-ee41d791a0fff49c7ac92021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5j-0900000000-241921d7efd7a8f5f9362021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-c89325e1a7192ec227f42021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0290000000-d70cfec989c8b56e48562021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0079-0910000000-7042ee8061a0c73e9f762021-09-22View 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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