precursor

Showing entry for 5-Pentadecadienylresorcinol

Identification

PhytoHub ID
PHUB002592
Name
5-Pentadecadienylresorcinol
Systematic Name
5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol
Synonyms
  • Cardoldiene
CAS Number
79473-25-9
Average Mass
316.485
Monoisotopic Mass
316.24023027
Chemical Formula
C21H32O2
IUPAC Name
5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol
InChI Key
UFMJCOLGRWKUKO-UTOQUPLUSA-N
InChI Identifier
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3/b5-4-,8-7-
SMILES
CCC\C=C/C\C=C/CCCCCCCC1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.83e-04 g/l
LogS (ALOGPS)
-5.73
LogP (ALOGPS)
7.76
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
12
Polar Surface Area
40.46
Refractivity
101.70820000000002
Polarizability
39.981156746937884
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.665057916048886
pKa (strongest acidic)
9.359032641616453
Number of Rings
1
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Alkylresorcinols
Sub-class
Not Available

Spectra from Phytohub

Food Sources

No food source information available

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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