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Record Information
Version2.0
Created at2022-09-06 22:42:07 UTC
Updated at2022-09-06 22:42:08 UTC
NP-MRD IDNP0239171
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4as,7s,8ar,10as)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-octahydro(10,10-²h₂)phenanthren-9-one
Description(4AS,7S,8aR,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-tetradecahydro(10,10-²H₂)phenanthren-9-one belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (4as,7s,8ar,10as)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-octahydro(10,10-²h₂)phenanthren-9-one is found in Vellozia compacta. Based on a literature review very few articles have been published on (4aS,7S,8aR,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-tetradecahydro(10,10-²H₂)phenanthren-9-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H32O2
Average Mass306.4860 Da
Monoisotopic Mass306.25278 Da
IUPAC Name(4aS,7S,8aR,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-tetradecahydro(10,10-2H2)phenanthren-9-one
Traditional Name(4aS,7S,8aR,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-octahydro(10,10-2H2)phenanthren-9-one
CAS Registry NumberNot Available
SMILES
[2H]C1([2H])[C@H]2C(C)(C)CCC[C@]2(C)C2CC[C@@](C)(C[C@]2(O)C1=O)C=C
InChI Identifier
InChI=1S/C20H32O2/c1-6-18(4)11-8-14-19(5)10-7-9-17(2,3)15(19)12-16(21)20(14,22)13-18/h6,14-15,22H,1,7-13H2,2-5H3/t14?,15-,18-,19+,20+/m0/s1/i12D2
InChI KeyLYKJEJVAXSGWAJ-WFBUVHSGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Vellozia compactaLOTUS Database
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
  • Pimarane diterpenoid
  • Diterpenoid
  • Phenanthrene
  • Tertiary alcohol
  • Cyclic alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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
logP4.53ChemAxon
pKa (Strongest Acidic)12.81ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity89.91 m³·mol⁻¹ChemAxon
Polarizability36.3 ųChemAxon
Number of Rings3ChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163193141
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]