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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:01:10 UTC
Update Date2022-03-07 02:55:52 UTC
HMDB IDHMDB0038684
Secondary Accession Numbers
  • HMDB38684
Metabolite Identification
Common 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.
Structure
Data?1563863239
Synonyms
ValueSource
SageoneMeSH
Chemical FormulaC19H24O3
Average Molecular Weight300.3921
Monoisotopic Molecular Weight300.172544634
IUPAC Name5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,9,10-hexahydrophenanthren-4-one
Traditional Name5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,9,10-tetrahydrophenanthren-4-one
CAS Registry Number142546-15-4
SMILES
CC(C)C1=C(O)C(O)=C2C(CCC3=C2C(=O)CCC3(C)C)=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.64 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+171.51731661259
DarkChem[M-H]-171.35531661259
DeepCCS[M+H]+180.99730932474
DeepCCS[M-H]-178.63930932474
DeepCCS[M-2H]-211.84230932474
DeepCCS[M+Na]+187.0930932474
AllCCS[M+H]+171.832859911
AllCCS[M+H-H2O]+168.632859911
AllCCS[M+NH4]+174.932859911
AllCCS[M+Na]+175.832859911
AllCCS[M-H]-181.132859911
AllCCS[M+Na-2H]-181.132859911
AllCCS[M+HCOO]-181.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SageoneCC(C)C1=C(O)C(O)=C2C(CCC3=C2C(=O)CCC3(C)C)=C13559.6Standard polar33892256
SageoneCC(C)C1=C(O)C(O)=C2C(CCC3=C2C(=O)CCC3(C)C)=C12577.0Standard non polar33892256
SageoneCC(C)C1=C(O)C(O)=C2C(CCC3=C2C(=O)CCC3(C)C)=C12643.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sageone,1TMS,isomer #1CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CCC3=O)C(O)=C1O[Si](C)(C)C2612.2Semi standard non polar33892256
Sageone,1TMS,isomer #2CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CCC3=O)C(O[Si](C)(C)C)=C1O2575.4Semi standard non polar33892256
Sageone,1TMS,isomer #3CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C)C(O)=C1O2553.4Semi standard non polar33892256
Sageone,2TMS,isomer #1CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CCC3=O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C2554.3Semi standard non polar33892256
Sageone,2TMS,isomer #2CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C2510.4Semi standard non polar33892256
Sageone,2TMS,isomer #3CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O2495.1Semi standard non polar33892256
Sageone,3TMS,isomer #1CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C2454.1Semi standard non polar33892256
Sageone,3TMS,isomer #1CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C2617.4Standard non polar33892256
Sageone,1TBDMS,isomer #1CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CCC3=O)C(O)=C1O[Si](C)(C)C(C)(C)C2861.3Semi standard non polar33892256
Sageone,1TBDMS,isomer #2CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CCC3=O)C(O[Si](C)(C)C(C)(C)C)=C1O2809.8Semi standard non polar33892256
Sageone,1TBDMS,isomer #3CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C(C)(C)C)C(O)=C1O2798.1Semi standard non polar33892256
Sageone,2TBDMS,isomer #1CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CCC3=O)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2978.3Semi standard non polar33892256
Sageone,2TBDMS,isomer #2CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C3000.6Semi standard non polar33892256
Sageone,2TBDMS,isomer #3CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O2947.2Semi standard non polar33892256
Sageone,3TBDMS,isomer #1CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3090.4Semi standard non polar33892256
Sageone,3TBDMS,isomer #1CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3161.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sageone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adu-0090000000-69fbac2719f1812f8a8d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sageone GC-MS (2 TMS) - 70eV, Positivesplash10-004i-4005900000-48c2a0cfbd1eb4ad67872017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sageone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sageone 10V, Positive-QTOFsplash10-0udi-0049000000-d253267cfa8884c925c02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sageone 20V, Positive-QTOFsplash10-0uk9-3792000000-a45826a4ea47f85c307e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sageone 40V, Positive-QTOFsplash10-1009-9880000000-049fd78de79e1232cd032016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sageone 10V, Negative-QTOFsplash10-0002-0090000000-454a6cec61304bae3f322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sageone 20V, Negative-QTOFsplash10-0002-0090000000-62de7a150e3f529aae9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sageone 40V, Negative-QTOFsplash10-000x-2090000000-1d81179db2897b79189d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sageone 10V, Negative-QTOFsplash10-0002-0090000000-dd82c6133109d0e6e28e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sageone 20V, Negative-QTOFsplash10-0002-0090000000-6c69be9a3163118eb3132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sageone 40V, Negative-QTOFsplash10-05no-0390000000-7eeac9848aceb7bb7aa22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sageone 10V, Positive-QTOFsplash10-0udi-0009000000-30b1b8a283c2067e52182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sageone 20V, Positive-QTOFsplash10-0udi-0094000000-315301e0bc70d23ac1c12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sageone 40V, Positive-QTOFsplash10-0006-3290000000-7ce1b3a172e6ed27a0512021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB018088
KNApSAcK IDNot Available
Chemspider ID4982318
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6481824
PDB IDNot Available
ChEBI ID174876
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1870511
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.