Oryzanol (CHEM021119)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2016-05-25 02:58:11 UTC
Update Date2026-04-02 22:56:44 UTC
Accession NumberCHEM021119
Identification
Common NameOryzanol
ClassSmall Molecule
DescriptionOryzanol belongs to the cycloartanols and derivatives, a subclass of steroids and steroid derivatives within the organic compounds. It is categorized under the superclass of lipids and lipid-like molecules and has the formula C40H58O4. With an average molecular weight of 602.89 g/mol, Oryzanol is a heavy molecule.
Contaminant Sources
  • Cosmetic Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC40H58O4
Average Molecular Mass602.886 g/mol
Monoisotopic Mass602.434 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional Name(1S,3R,6S,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOC1=C(O)C=CC(\C=C\C(=O)O[C@H]2CC[C@]34C[C@]33CC[C@]5(C)[C@H](CC[C@@]5(C)C3CCC4C2(C)C)C(C)CCC=C(C)C)=C1
InChI IdentifierInChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27?,29-,32?,33?,34+,37-,38+,39-,40+/m1/s1
InChI KeyFODTZLFLDFKIQH-AEUNZGHWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassCycloartanols and derivatives
Direct ParentCycloartanols and derivatives
Alternative Parents
Substituents
  • Cycloartanol-skeleton
  • Cycloartane-skeleton
  • 9b,19-cyclo-lanostane-skeleton
  • Triterpenoid
  • Steroid ester
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Coumaric acid or derivatives
  • Cinnamic acid or derivatives
  • Methoxyphenol
  • Phenoxy compound
  • Styrene
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Fatty acid ester
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Fatty acyl
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility1.4e-05 g/LALOGPS
logP8.54ALOGPS
logP10.12ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)9.87ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity180.04 m³·mol⁻¹ChemAxon
Polarizability74.83 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ufr-0800869000-3e1feddb0d53fc203aa3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1904620000-1e931e13be1540ae5040Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016s-0209110000-f188c70f61e75be1437eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-0200509000-f6d7926ebf39a8183d96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0600912000-b86bd05848985dd99e8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-1502910000-2e3417909fc5acd85220Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9213101000-8a1aa4c7523ef7a7cb2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9200200000-9cc8f531c6a02aefe3e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kte-9430101000-9dc6db1e3fdc8a2f85f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000009000-5c3b9a7e729b9e690b57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fe1-0500392000-0f64fe85837771bba455Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-0300090000-71a41d5d2e527886a3d5Spectrum
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 IDHMDB0302685
FooDB IDFDB005790
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkΓ-Oryzanol
Chemspider ID4952834
ChEBI IDNot Available
PubChem Compound ID6450219
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available