Common Name |
Patcholienone
Description |
Patcholienone is found in root vegetables. Patcholienone is a constituent of Cyperus rotundus (nutgrass).Patcholienone belongs to the family of Sesquiterpenes. These are terpenes with three consecutive isoprene units.
Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB35747 (Patcholienone)
Synonyms |
Value |
Source |
4-Patcholien-6-oneHMDB
8-OxocypereneHMDB
NarucinoneHMDB
Chemical Formlia |
C15H22O
Average Molecliar Weight |
218.3346
Monoisotopic Molecliar Weight |
218.167065326
IUPAC Name |
4,10,11,11-tetramethyltricyclo[5.3.1.0¹,⁵]undec-4-en-6-one
Traditional Name |
4,10,11,11-tetramethyltricyclo[5.3.1.0¹,⁵]undec-4-en-6-one
CAS Registry Number |
5986-54-9
SMILES |
CC1CCC2C(=O)C3=C(C)CCC13C2(C)C
InChI Identifier |
InChI=1S/C15H22O/c1-9-7-8-15-10(2)5-6-11(14(15,3)4)13(16)12(9)15/h10-11H,5-8H2,1-4H3
InChI Key |
JAWSHISYWRRQQQ-UHFFFAOYSA-N
Chemical Taxonomy |
Description |
This compound belongs to the class of chemical entities known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
Kingdom |
Chemical entities
Super Class |
Organic compounds
Class |
Lipids and lipid-like moleclies
Sub Class |
Prenol lipids
Direct Parent |
Sesquiterpenoids
Alternative Parents |
Ketones
Organic oxides
Hydrocarbon derivatives
Substituents |
Patcholiane sesquiterpenoid
Sesquiterpenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound
Molecliar Framework |
Aliphatic homopolycyclic compounds
External Descriptors |
Not Available
Ontology |
Status |
Expected but not Quantified
Origin |
Endogenous
Food
Biofunction |
Cell signaling
Fuel and energy storage
Fuel or energy source
Membrane integrity/stability
Nutrient
Application |
Nutrient
Stabilizers
Surfactants and Emlisifiers
Cellliar locations |
Extracellliar
Membrane
Physical Properties |
State |
Not Available
Experimental Properties |
Property |
Value |
Reference |
Melting Point52.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties |
Property |
Value |
Source |
Water Solubility0.1 mg/mLALOGPS
logP3.84ALOGPS
logP3.65ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity66.15 m3·mol-1ChemAxon
Polarizability25.7 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
Spectra |
Spectra |
Spectrum Type |
Description |
Splash Key |
|
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
Biological Properties |
Cellliar Locations |
Extracellliar
Membrane
Biofluid Locations |
Not Available
Tissue Location |
Not Available
Pathways |
Not Available
Normal Concentrations |
Not Available |
Abnormal Concentrations |
|
Not Available
Associated Disorders and Diseases |
Disease References |
None
Associated OMIM IDs |
None
External Links |
DrugBank ID |
Not Available
DrugBank Metabolite ID |
Not Available
Phenol Explorer Compound ID |
Not Available
Phenol Explorer Metabolite ID |
Not Available
FoodDB ID |
FDB014477
KNApSAcK ID |
C00021287
Chemspider ID |
4478514
KEGG Compound ID |
Not Available
BioCyc ID |
Not Available
BiGG ID |
Not Available
Wikipedia Link |
Not Available
NuGOwiki Link |
HMDB35747
Metagene Link |
HMDB35747
METLIN ID |
Not Available
PubChem Compound |
5320424
PDB ID |
Not Available
ChEBI ID |
Not Available
Product: Naquotinib (mesylate)
References |
Synthesis Reference |
Not Available |
Material Safety Data Sheet (MSDS) |
Not Available |
General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 6449757