Record Information
Version1.0
Creation date2010-04-08 22:13:30 UTC
Update date2019-11-26 03:15:41 UTC
Primary IDFDB018088
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSageone
DescriptionSageone belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a significant number of articles have been published on Sageone.
CAS Number142546-15-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.027 g/LALOGPS
logP4.15ALOGPS
logP4.67ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)9.1ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity88.49 m³·mol⁻¹ChemAxon
Polarizability34.36 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H24O3
IUPAC name5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,9,10-hexahydrophenanthren-4-one
InChI IdentifierInChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3
InChI KeyNPQAMUFQEFLLCY-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=C(O)C(O)=C2C(CCC3=C2C(=O)CCC3(C)C)=C1
Average Molecular Weight300.3921
Monoisotopic Molecular Weight300.172544634
Classification
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Abietane diterpenoid
  • Diterpenoid
  • Hydrophenanthrene
  • Phenanthrene
  • 2-naphthol
  • 1-naphthol
  • Naphthalene
  • Cyclohexenone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Ketone
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSageone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0adu-0090000000-69fbac2719f1812f8a8dSpectrum
Predicted GC-MSSageone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-4005900000-48c2a0cfbd1eb4ad6787Spectrum
Predicted GC-MSSageone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0049000000-d253267cfa8884c925c02016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-3792000000-a45826a4ea47f85c307e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1009-9880000000-049fd78de79e1232cd032016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-454a6cec61304bae3f322016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-62de7a150e3f529aae9c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-2090000000-1d81179db2897b79189d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-dd82c6133109d0e6e28e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-6c69be9a3163118eb3132021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05no-0390000000-7eeac9848aceb7bb7aa22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-30b1b8a283c2067e52182021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0094000000-315301e0bc70d23ac1c12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-3290000000-7ce1b3a172e6ed27a0512021-09-22View Spectrum
NMRNot Available
ChemSpider ID4982318
ChEMBL IDCHEMBL2376098
KEGG Compound IDNot Available
Pubchem Compound ID6481824
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38684
CRC / DFC (Dictionary of Food Compounds) IDLFL97-I:LFL97-I
EAFUS IDNot Available
Dr. Duke IDSAGEONE
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
Black teaExpected but not quantifiedNot AvailableDFC CODES
Common sageExpected but not quantifiedNot AvailableDUKE
Green teaExpected but not quantifiedNot AvailableDFC CODES
Herbal teaExpected but not quantifiedNot AvailableDFC CODES
Red teaExpected but not quantifiedNot AvailableDFC CODES
Showing 1 to 5 of 5 entries
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).