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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-18 06:33:22 UTC
Update Date2019-11-12 17:23:09 UTC
HMDB IDHMDB0134770
Secondary Accession NumbersNone
Metabolite Identification
Common Name6,8-dihydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate
Description6,8-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
6,8-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 Name6,8-dihydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate
Traditional Name6,8-dihydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxochromen-7-yl)oxy]methyl}-hexahydro-2H-naphthalen-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)CC(O)C2C1(C)C
InChI Identifier
InChI=1S/C26H34O7/c1-15(27)32-21-10-11-25(4)20(26(5,30)13-18(28)23(25)24(21,2)3)14-31-17-8-6-16-7-9-22(29)33-19(16)12-17/h6-9,12,18,20-21,23,28,30H,10-11,13-14H2,1-5H3
InChI KeyNCYMIEHTPURKRD-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
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Ether
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • 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
logP3.28ALOGPS
logP2.39ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)14.4ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area102.29 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity122.18 m³·mol⁻¹ChemAxon
Polarizability49.94 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-3110490000-8d54065ea676d75a683bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-5249700000-6be1b172209766d180a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006y-0012900000-da60709c014a742c342aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007n-0029700000-345495f997280df5c07fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056s-1697000000-60b613e37e52f7866c58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-1201900000-54f5e0f51bb5410c59a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0901-3515900000-2e15fc2b58dbde1791a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03xu-2910000000-8d3404a62cde8ddd5106Spectrum
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 Compound131838469
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.