precursor metabolite

Showing entry for Safrole

Identification

PhytoHub ID
PHUB001706
Name
Safrole
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
162.188
Monoisotopic Mass
162.068079562
Chemical Formula
C10H10O2
IUPAC Name
5-(prop-2-en-1-yl)-2H-1,3-benzodioxole
InChI Key
ZMQAAUBTXCXRIC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
SMILES
C=CCC1=CC2=C(OCO2)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.24e+00 g/l
LogS (ALOGPS)
-2.12
LogP (ALOGPS)
2.23
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
18.46
Refractivity
46.1122
Polarizability
17.268210521850968
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.741508932190474
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
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Taxonomy as Metabolite

Metabolite Family
Miscellaneous phytochemical metabolites
Metabolite Class
Miscellaneous phytochemical metabolites
Metabolite 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", "Benzenoids", "Hydrocarbon derivatives", "Oxacyclic compounds"]
External Descriptor Annotations
["benzodioxoles"]
Substituent Names
["Acetal", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzodioxole", "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, Positivesplash10-03di-0900000000-ce90b24b2ef83a6092612016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1900000000-cb602c608751e483efce2016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-9600000000-85407378b64267759f6d2016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-f5650e9b49b023a3cfd22016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-9dbd39032834251755462016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ti-5900000000-4204c0caaf5bb9b5d2582016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-9b0c6d7bc981d77b19272021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-0900000000-01530378eccaf5c845f02021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvr-9400000000-d251b0867c3f55c2e90e2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-4d3d221c51bdf4e740a22021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-3a92a79dc10e1183839f2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ot-7900000000-1024f7dba32bfc58ce372021-09-25View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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