Elemicin
precursor
Showing entry for Elemicin
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
Structure for Elemicin
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
External Links
No external links
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 Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found