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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-18 06:32:56 UTC
Update Date2019-11-12 17:23:09 UTC
HMDB IDHMDB0134769
Secondary Accession NumbersNone
Metabolite Identification
Common Name6,8a-dihydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate
Description6,8a-dihydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2h-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 6-hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2h-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate. It is generated by cyp2c8, cyp2c9, and cyp3a4 enzymes via a hydroxylation-of-alicyclic-secondary-carbon-pattern4 reaction. This hydroxylation-of-alicyclic-secondary-carbon-pattern4 occurs in humans.
Structure
Data?1563876268
Synonyms
ValueSource
6,8a-Dihydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetic acidGenerator
Chemical FormulaC26H34O7
Average Molecular Weight458.551
Monoisotopic Molecular Weight458.230453435
IUPAC Name6,8a-dihydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate
Traditional Name6,8a-dihydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxochromen-7-yl)oxy]methyl}-hexahydronaphthalen-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1CCC2(C)C(COC3=CC4=C(C=CC(=O)O4)C=C3)C(C)(O)CCC2(O)C1(C)C
InChI Identifier
InChI=1S/C26H34O7/c1-16(27)32-21-10-11-24(4)20(25(5,29)12-13-26(24,30)23(21,2)3)15-31-18-8-6-17-7-9-22(28)33-19(17)14-18/h6-9,14,20-21,29-30H,10-13,15H2,1-5H3
InChI KeyOVBXXWTXTXYHRR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Cyclic alcohol
  • Tertiary alcohol
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.81ALOGPS
logP2.77ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)13.88ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area102.29 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity122 m³·mol⁻¹ChemAxon
Polarizability49.74 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-000i-3010490000-3ae6ba292dc9ef710edcSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kg-6319300000-d97f0956921d172e2da0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006y-0012900000-67e9b1612320ded3f55bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000w-0029700000-f5a3b52d7ee5b7f19234Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6s-2494100000-2419a3470bade309c339Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0201900000-3afdf1b2fd1230a044fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0901-3515900000-058615e8a6fde91c387fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03xu-2910000000-61a3222f2be40cd483a4Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131838468
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.