precursor

Showing entry for Dillapiole

Identification

PhytoHub ID
PHUB001676
Name
Dillapiole
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
222.24
Monoisotopic Mass
222.089208931
Chemical Formula
C12H14O4
IUPAC Name
4,5-dimethoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole
InChI Key
LIKYNOPXHGPMIH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3
SMILES
COC1=C(OC)C(CC=C)=CC2=C1OCO2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.46e-01 g/l
LogS (ALOGPS)
-2.54
LogP (ALOGPS)
2.33
Hydrogen Acceptors
4
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
36.92
Refractivity
59.0386
Polarizability
23.00074443483789
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.401145947371453
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzodioxoles
Super-class
Organoheterocyclic compounds
Sub-class
Not Available
Direct Parent Name
Benzodioxoles
Alternative Parent Names
["Acetals", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Oxacyclic compounds"]
External Descriptor Annotations
["benzodioxoles"]
Substituent Names
["Acetal", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzodioxole", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0190000000-65afe20a9d6ea8212ae42016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-2490000000-a585b5b3566814b251fc2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03g3-6900000000-e4d0d60144cac96a91bb2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-a993c42f8477ed2928462016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0690000000-969d0f40c3543ae561082016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0040-7900000000-72a37bef985f024191df2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-434847f7ec0085e24b802021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0390000000-7be09d177fcf76fa1e712021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldi-9520000000-f36f591d0e5c5b2747dd2021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-e696c56af8179794e7ad2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0970000000-d9ab44e0dc7f91b8576e2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fr-9700000000-dc4990fb9e66012809052021-09-25View 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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