Np mrd loader

Record Information
Version2.0
Created at2024-02-20 08:03:55 UTC
Updated at2024-09-03 04:19:29 UTC
NP-MRD IDNP0332520
Natural Product DOIhttps://doi.org/10.57994/1775
Secondary Accession NumbersNone
Natural Product Identification
Common Name(8R)-Hydroxylariterpenoid N
Description(8R)-Hydroxylariterpenoid N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on (8R)-Hydroxylariterpenoid N.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H22O2
Average Mass234.3390 Da
Monoisotopic Mass234.16198 Da
IUPAC Name(1S,5S,6S)-6-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-4,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
Traditional Name(1S,5S,6S)-6-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-4,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
CAS Registry NumberNot Available
SMILES
CC(C)=CC[C@@H](O)[C@@]1(C)[C@H]2C[C@@H]1C(=O)C=C2C
InChI Identifier
InChI=1S/C15H22O2/c1-9(2)5-6-14(17)15(4)11-8-12(15)13(16)7-10(11)3/h5,7,11-12,14,17H,6,8H2,1-4H3/t11-,12+,14+,15-/m0/s1
InChI KeyDQIXKNPMWCPZJY-MXYBEHONSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)xinyan_8339@126.comNot AvailableNot Available2024-02-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)xinyan_8339@126.comNot AvailableNot Available2024-02-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)xinyan_8339@126.comNot AvailableNot Available2024-02-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Farsesane sesquiterpenoid
  • Bergamotane sesquiterpenoid
  • Sesquiterpenoid
  • Cyclohexenone
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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
logP2.67ChemAxon
pKa (Strongest Acidic)14.61ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity70.68 m³·mol⁻¹ChemAxon
Polarizability27.49 ųChemAxon
Number of Rings2ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References