Record Information
Version1.0
Creation date2010-04-08 22:06:49 UTC
Update date2018-01-25 19:34:58 UTC
Primary IDFDB005720
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namedelta-Cadinol
DescriptionDelta-cadinol, also known as δ-cadinol, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Delta-cadinol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Delta-cadinol is a herbal tasting compound and can be found in a number of food items such as cloves, parsley, lemon balm, and common sage, which makes delta-cadinol a potential biomarker for the consumption of these food products.
CAS Number36564-42-8
Structure
Thumb
Synonyms
SynonymSource
Cedreanoldb_source
Sesquigoyoldb_source
Torreyoldb_source
Predicted Properties
PropertyValueSource
Water Solubility0.05 g/LALOGPS
logP4.17ALOGPS
logP3.46ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)19.17ChemAxon
pKa (Strongest Basic)-0.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.51 m³·mol⁻¹ChemAxon
Polarizability27.53 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H26O
IUPAC name(8R)-2,5-dimethyl-8-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol
InChI IdentifierInChI=1S/C15H26O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)9-14(12)13/h5,10,12-14,16H,6-9H2,1-4H3/t12-,13?,14?,15?/m1/s1
InChI KeyISOIDIYKQYJGMC-AUXXQLBISA-N
Isomeric SMILES[H][C@@]1(CC=C(C)C2([H])CCC(C)(O)CC12[H])C(C)C
Average Molecular Weight222.372
Monoisotopic Molecular Weight222.198365457
Classification
DescriptionThis compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Cadinane sesquiterpenoid
  • Tertiary alcohol
  • Cyclic alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0290000000-d74dbbf2223eaafe4f32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c00-3950000000-6dd9f0df717ff5b48ceaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-7900000000-9c21bc36ea81a1fc7e92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-87d6b3d1a33a0a592cbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-06feea8c3339c1035748View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bvr-1930000000-da46e015e03e72428cf1View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5315594
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDKDH85-K:KDH87-M
EAFUS IDNot Available
Dr. Duke IDDELTA-CADINOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID36564-42-8
GoodScent IDrw1552081
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
termiticideDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
herb
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).