Np mrd loader

Record Information
Version2.0
Created at2024-05-02 09:30:07 UTC
Updated at2024-11-01 01:37:31 UTC
NP-MRD IDNP0332954
Natural Product DOIhttps://doi.org/10.57994/2236
Secondary Accession NumbersNone
Natural Product Identification
Common Namepseuboyene I
DescriptionPseuboyene I 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 pseuboyene I.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H24O3
Average Mass252.3540 Da
Monoisotopic Mass252.17254 Da
IUPAC Name(5S,6R)-5-hydroxy-6-[(1R,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-2-en-4-one
Traditional Name(5S,6R)-5-hydroxy-6-[(1R,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-2-en-4-one
CAS Registry NumberNot Available
SMILES
C[C@@H]([C@H](O)C(=O)C=C(C)C)[C@H]1C[C@@H](O)CCC1=C
InChI Identifier
InChI=1S/C15H24O3/c1-9(2)7-14(17)15(18)11(4)13-8-12(16)6-5-10(13)3/h7,11-13,15-16,18H,3,5-6,8H2,1-2,4H3/t11-,12+,13+,15+/m1/s1
InChI KeyTXTBUAWJYGJKQP-OSFYFWSMSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)m8545303@163.comInstitute of Oceanology, Chinese Academy of SciencesLinghong Meng2024-05-02View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)m8545303@163.comInstitute of Oceanology, Chinese Academy of SciencesLinghong Meng2024-05-02View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)m8545303@163.comInstitute of Oceanology, Chinese Academy of SciencesLinghong Meng2024-05-02View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)m8545303@163.comInstitute of Oceanology, Chinese Academy of SciencesLinghong Meng2024-05-02View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)m8545303@163.comInstitute of Oceanology, Chinese Academy of SciencesLinghong Meng2024-05-02View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)m8545303@163.comInstitute of Oceanology, Chinese Academy of SciencesLinghong Meng2024-05-02View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)m8545303@163.comInstitute of Oceanology, Chinese Academy of SciencesLinghong Meng2024-05-02View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)m8545303@163.comInstitute of Oceanology, Chinese Academy of SciencesLinghong Meng2024-05-02View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
boydii
      Not 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
  • Sesquiterpenoid
  • Acyloin
  • Alpha,beta-unsaturated ketone
  • Enone
  • Cyclic alcohol
  • Alpha-hydroxy ketone
  • Acryloyl-group
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP2.29ChemAxon
pKa (Strongest Acidic)13.16ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity73.14 m³·mol⁻¹ChemAxon
Polarizability29.29 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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