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
Miscellaneous polyphenols
Sub-class
Not Available

Spectra from Phytohub

Food Sources

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

Back