Np mrd loader

Record Information
Version2.0
Created at2024-09-12 01:35:50 UTC
Updated at2024-09-12 01:35:50 UTC
NP-MRD IDNP0340114
Secondary Accession NumbersNone
Natural Product Identification
Common Namedehydrocafestol
Description dehydrocafestol was first documented in 2024 (PMID: 38432139). Based on a literature review very few articles have been published on dehydrocafestol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H26O2
Average Mass298.4260 Da
Monoisotopic Mass298.19328 Da
IUPAC Name{12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,17-trien-17-yl}methanol
Traditional Name{12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,17-trien-17-yl}methanol
CAS Registry NumberNot Available
SMILES
CC12CCC3=C(C=CO3)C1CCC13CC(CCC21)C(CO)=C3
InChI Identifier
InChI=1/C20H26O2/c1-19-7-5-17-15(6-9-22-17)16(19)4-8-20-10-13(2-3-18(19)20)14(11-20)12-21/h6,9,11,13,16,18,21H,2-5,7-8,10,12H2,1H3
InChI KeyJNDHLTWPNCPVFH-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.35ChemAxon
pKa (Strongest Acidic)17.1ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity87.95 m³·mol⁻¹ChemAxon
Polarizability34.32 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Czech C, Lang T, Grassl A, Steuer A, Di Pizio A, Behrens M, Lang R: Identification of mozambioside roasting products and their bitter taste receptor activation. Food Chem. 2024 Jul 15;446:138884. doi: 10.1016/j.foodchem.2024.138884. Epub 2024 Mar 1. [PubMed:38432139 ]