Record Information
Version1.0
Creation date2010-04-08 22:11:04 UTC
Update date2019-11-26 03:09:29 UTC
Primary IDFDB014076
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameArnidenediol
DescriptionArnidenediol, also known as arnidiol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Arnidenediol is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number6750-30-7
Structure
Thumb
Synonyms
SynonymSource
ArnidiolHMDB
Arnidenedioldb_source
Predicted Properties
PropertyValueSource
Water Solubility0.00041 g/LALOGPS
logP5.35ALOGPS
logP6.22ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)19.49ChemAxon
pKa (Strongest Basic)-0.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity132.42 m³·mol⁻¹ChemAxon
Polarizability54.85 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC30H50O2
IUPAC name4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicene-3,8-diol
InChI IdentifierInChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3
InChI KeyIOPDFSGGBHSXSV-UHFFFAOYSA-N
Isomeric SMILESCC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CCC1=C
Average Molecular Weight442.7168
Monoisotopic Molecular Weight442.381080844
Classification
Description belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Hydroxysteroid
  • 12-hydroxysteroid
  • Steroid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.39%; H 11.38%; O 7.23%DFC
Melting PointMp 257°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +81.2DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0333900000-60a2c8c7f4c23a50a47dJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-1021190000-755241911e19c4e87b5aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0000900000-154e214156576768c12aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-2132900000-f6e11434f1103763acfbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvj-6496300000-95b1bac0ddf72e5813c7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-26091c51f39fdbc8fce1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-0000900000-740035f6edc349c24f42JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-1001900000-4040ae099deffaefaf4bJSpectraViewer
ChemSpider ID498020
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID572801
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35401
CRC / DFC (Dictionary of Food Compounds) IDJQN05-S:JNP87-H
EAFUS IDNot Available
Dr. Duke IDARNIDIOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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
counterirritantDUKE
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).