Cinncassiol E (CHEM030511)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:56:41 UTC
Update Date2016-11-09 01:19:05 UTC
Accession NumberCHEM030511
Identification
Common NameCinncassiol E
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H30O8
Average Molecular Mass398.452 g/mol
Monoisotopic Mass398.194 g/mol
CAS Registry Number98751-76-9
IUPAC Name(3S,4R,7S,8R,9S,10R,11S,13S,15R)-3,7,15-trimethyl-13-(propan-2-yl)-14,16-dioxahexacyclo[7.6.1.0²,¹³.0³,¹¹.0⁴,⁸.0¹⁰,¹⁵]hexadecane-1,4,8,9,10,11-hexol
Traditional Name(3S,4R,7S,8R,9S,10R,11S,13S,15R)-13-isopropyl-3,7,15-trimethyl-14,16-dioxahexacyclo[7.6.1.0²,¹³.0³,¹¹.0⁴,⁸.0¹⁰,¹⁵]hexadecane-1,4,8,9,10,11-hexol
SMILES[H][C@]1(C)CC[C@@]2(O)[C@]3(C)C4([H])[C@]5(C[C@@]3(O)[C@@]3(O)[C@@](C)(O5)C4(O)O[C@@]3(O)[C@@]12O)C(C)C
InChI IdentifierInChI=1S/C20H30O8/c1-9(2)14-8-16(22)12(4)11(14)18(24)13(5,27-14)19(16,25)20(26,28-18)17(23)10(3)6-7-15(12,17)21/h9-11,21-26H,6-8H2,1-5H3/t10-,11?,12-,13-,14-,15+,16-,17+,18?,19-,20-/m0/s1
InChI KeyKFWCNRCQYZWAFT-RRAXAFOTSA-N
Chemical Taxonomy
Description 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
  • Furopyran
  • Furofuran
  • Oxepane
  • Pyran
  • Oxane
  • Monosaccharide
  • Tetrahydrofuran
  • Tertiary alcohol
  • Furan
  • Cyclic alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility47.5 g/LALOGPS
logP-0.23ALOGPS
logP-0.53ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)9.59ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.84 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity92.65 m³·mol⁻¹ChemAxon
Polarizability0 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-bb6cbcb635aac5e0c7bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0532-3009000000-868925fccb36287963a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9002000000-fed066f8372b2674d495Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-36764fb0913189c342b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-c2d10379d2c37176d2a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01qc-5039000000-d74b24dfa7355a1d5825Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available