Identification

PhytoHub ID
PHUB001906
Name
Elemicin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
487-11-6
Average Mass
208.257
Monoisotopic Mass
208.109944375
Chemical Formula
C12H16O3
IUPAC Name
1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene
InChI Key
BPLQKQKXWHCZSS-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3
SMILES
COC1=CC(CC=C)=CC(OC)=C1OC
Structure

Calculated Properties

Solubility (ALOGPS)
1.44e-01 g/l
LogS (ALOGPS)
-3.16
LogP (ALOGPS)
3.03
Hydrogen Acceptors
3
Hydrogen Donors
0
Rotatable Bond Count
5
Polar Surface Area
27.69
Refractivity
59.734899999999996
Polarizability
22.67644838554624
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.445994562074973
pKa (strongest acidic)
Not Available
Number of Rings
1
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
Not Available
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenol ethers
Super-class
Benzenoids
Sub-class
Anisoles
Direct Parent Name
Anisoles
Alternative Parent Names
["Alkyl aryl ethers", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds"]
External Descriptor Annotations
["Monolignols", "olefinic compound"]
Substituent Names
["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenoxy compound"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
BananaFruit, Tropical fruits PublicationsShow
NutmegHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Elemicin MethoxyeugenolNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC11H14O3194.094294311

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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