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Record Information
Version2.0
Created at2021-06-19 21:37:52 UTC
Updated at2021-06-29 23:58:03 UTC
NP-MRD IDNP0030218
Secondary Accession NumbersNone
Natural Product Identification
Common Namestachenone
Provided ByJEOL DatabaseJEOL Logo
Description stachenone is found in Excoecaria agallocha, Excoecaria parvifolia and Spirostachys africana . stachenone was first documented in 2007 (Grace, M. H., et al.). Based on a literature review very few articles have been published on (+)-15-beyeren-3-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H30O
Average Mass286.4590 Da
Monoisotopic Mass286.22967 Da
IUPAC Name(1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-en-6-one
Traditional Name(1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-en-6-one
CAS Registry NumberNot Available
SMILES
[H]C1=C([H])[C@@]23C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H]
InChI Identifier
InChI=1S/C20H30O/c1-17(2)14-6-10-20-12-11-18(3,13-20)8-5-15(20)19(14,4)9-7-16(17)21/h11-12,14-15H,5-10,13H2,1-4H3/t14-,15+,18-,19-,20+/m1/s1
InChI KeyXRTFKEQRSMHTMN-DGWIIEBVSA-N
Experimental Spectra
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Excoecaria agallochaLOTUS Database
Excoecaria parvifoliaJEOL database
    • Grace, M. H., et al, Phytochemistry 68, 546 (2007)
Spirostachys africanaPlant
Chemical Taxonomy
ClassificationNot classified
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
logP4.21ALOGPS
logP4.95ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)19.96ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity87.61 m³·mol⁻¹ChemAxon
Polarizability34.62 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24846777
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Grace, M. H., et al. (2007). Grace, M. H., et al, Phytochemistry 68, 546 (2007). Phytochem..