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Showing Compound 14-Methoxy-7-methylrosmanol (FDB008621)

Record Information
Version1.0
Creation date2010-04-08 22:08:10 UTC
Update date2019-11-26 03:02:54 UTC
Primary IDFDB008621
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name14-Methoxy-7-methylrosmanol
Description11,12-Dihydroxy-7,14-dimethoxy-8,11,13-abietatrien-20,6-olide belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review a small amount of articles have been published on 11,12-Dihydroxy-7,14-dimethoxy-8,11,13-abietatrien-20,6-olide.
CAS Number197649-68-6
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.098 g/LALOGPS
logP3.76ALOGPS
logP4.06ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.51ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity103.93 m³·mol⁻¹ChemAxon
Polarizability41.5 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC22H30O6
IUPAC name3,4-dihydroxy-6,8-dimethoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one
InChI IdentifierInChI=1S/C22H30O6/c1-10(2)11-14(23)15(24)13-12(16(11)26-5)17(27-6)18-19-21(3,4)8-7-9-22(13,19)20(25)28-18/h10,17-19,23-24H,7-9H2,1-6H3
InChI KeyDHNUPRDARUHAJK-UHFFFAOYSA-N
Isomeric SMILESCOC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C1C(OC)=C(C(C)C)C(O)=C2O
Average Molecular Weight390.47
Monoisotopic Molecular Weight390.204238692
Classification
Description Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentDiterpene lactones
Alternative Parents
Substituents
  • Diterpene lactone
  • Diterpenoid
  • Phenanthrene
  • Benzoxepine
  • Tetralin
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Lactone
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Dialkyl ether
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS14-Methoxy-7-methylrosmanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-07yj-3019000000-da82053de8d9c305e6c8Spectrum
Predicted GC-MS14-Methoxy-7-methylrosmanol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00or-2002950000-f87ad5c8042c09dc7184Spectrum
Predicted GC-MS14-Methoxy-7-methylrosmanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-68b476f3bc15c15bc1e02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2109000000-a6031955c4f8a3c8b1ae2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-8739000000-69c5c233053c54390b9a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-fc6e51770e1d8052e0952016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0009000000-d6e1c359f36e1c819ee82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-005a-1459000000-c026ef2567e4f3c7659f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-fffa3f9276397c4125da2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-0009000000-7c2422ac661aabf0743a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002v-3139000000-7345847f6e0150d87aaa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-433078b8e90dca07b3592021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-0009000000-96c00a7c24d0559163112021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-1029000000-6854129f24ebc0cfd9bb2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID76401227
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31933
CRC / DFC (Dictionary of Food Compounds) IDJSS66-Y:DOM14-N
EAFUS IDNot Available
Dr. Duke IDNot Available
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
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference