Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:11:04 UTC
Update date2018-01-23 19:32:31 UTC
Primary IDFDB014082
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDehydrocurdione
DescriptionFrom Curcuma zedoaria (zedoary). Dehydrocurdione is found in turmeric.
CAS Number38230-32-9
Structure
Thumb
Synonyms
SynonymSource
1(10),7(11)-Germacradiene-5,8-dioneHMDB
DehydrocurdioneMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP3.33ALOGPS
logP3.59ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)12.19ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity71.6 m³·mol⁻¹ChemAxon
Polarizability26.92 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H22O2
IUPAC name(6Z)-6,10-dimethyl-3-(propan-2-ylidene)cyclodec-6-ene-1,4-dione
InChI IdentifierInChI=1S/C15H22O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,12H,5,7-9H2,1-4H3/b11-6-
InChI KeyZYPUZCWWTYIGFV-WDZFZDKYSA-N
Isomeric SMILESCC1CC\C=C(C)/CC(=O)C(CC1=O)=C(C)C
Average Molecular Weight234.334
Monoisotopic Molecular Weight234.161979948
Classification
Description belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentGermacrane sesquiterpenoids
Alternative Parents
Substituents
  • Germacrane sesquiterpenoid
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.88%; H 9.46%; O 13.66%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +67.9 (c, 0.5 in CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-015c-4090000000-4ef97522bb37c0eb6e18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0390000000-6e09a6ad82a71d907197View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000g-4920000000-6e278fe6cc6bb300821fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9100000000-1bb98dc28b1712c092e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-8a95f29aac1afee11c03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0690000000-10290d8924079abbfadbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-9210000000-a70bcdfd6b73137bece5View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC16949
Pubchem Compound ID6442617
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35407
CRC / DFC (Dictionary of Food Compounds) IDJWL43-I:JNQ64-D
EAFUS IDNot Available
Dr. Duke IDDEHYDROCURDIONE
BIGG IDNot Available
KNApSAcK IDC00011732
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
analgesic35480 An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms.DUKE
anti arthritic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti edemicDUKE
anti inflammatory35472 A substance that reduces or suppresses inflammation.DUKE
antioxidant22586 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.DUKE
anti pyretic35493 A drug that prevents or reduces fever by lowering the body temperature from a raised state. An antipyretic will not affect the normal body temperature if one does not have fever. Antipyretics cause the hypothalamus to override an interleukin-induced increase in temperature. The body will then work to lower the temperature and the result is a reduction in fever.DUKE
anti radicularDUKE
calcium channel blocker38215 One of a class of drugs that acts by selective inhibition of calcium influx through cell membranes or on the release and binding of calcium in intracellular pools.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
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).