precursor

Showing entry for Cassiastearoptene

Identification

PhytoHub ID
PHUB002710
Name
Cassiastearoptene
Systematic Name
2-Methoxycinnamaldehyde
Synonyms
  • o-Methoxycinnamaldehyde
CAS Number
60125-24-8, 1504-74-1
Average Mass
162.188
Monoisotopic Mass
162.068079562
Chemical Formula
C10H10O2
IUPAC Name
(2E)-3-(2-methoxyphenyl)prop-2-enal
InChI Key
KKVZAVRSVHUSPL-GQCTYLIASA-N
InChI Identifier
InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
SMILES
COC1=CC=CC=C1\C=C\C=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.11e-01 g/l
LogS (ALOGPS)
-2.72
LogP (ALOGPS)
2.05
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
26.3
Refractivity
48.597699999999996
Polarizability
17.299240904714782
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.496182148588888
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
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Roman camomileHerbs and Spices PublicationsShow

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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