Np mrd loader

Record Information
Version2.0
Created at2024-01-17 04:00:29 UTC
Updated at2024-09-03 04:18:59 UTC
NP-MRD IDNP0332374
Natural Product DOIhttps://doi.org/10.57994/1591
Secondary Accession NumbersNone
Natural Product Identification
Common Namephellinhart C
DescriptionPhellinhart C belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. phellinhart C was first documented in 2024 (PMID: 38308643). Based on a literature review very few articles have been published on phellinhart C.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H22O3
Average Mass250.3380 Da
Monoisotopic Mass250.15689 Da
IUPAC Namemethyl (2aS,3R,4aR,6R,7aS,7bR)-3,7b-dimethyl-2-oxo-decahydro-1H-cyclobuta[e]indene-6-carboxylate
Traditional Namemethyl (2aS,3R,4aR,6R,7aS,7bR)-3,7b-dimethyl-2-oxo-octahydro-1H-cyclobuta[e]indene-6-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@]12[C@H](C)C[C@]3([H])C[C@H](C[C@]3([H])[C@@]1(C)CC2=O)C(=O)OC
InChI Identifier
InChI=1S/C15H22O3/c1-8-4-9-5-10(14(17)18-3)6-11(9)15(2)7-12(16)13(8)15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10-,11+,13-,15-/m1/s1
InChI KeyMPDMVIZJHNXLED-GGBQXTEDSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D_DEPT NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)843515383@qq.comNot AvailableNot Available2024-05-02View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)843515383@qq.comNot AvailableNot Available2024-05-02View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)843515383@qq.comNot AvailableNot Available2024-05-02View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)843515383@qq.comNot AvailableNot Available2024-05-02View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)843515383@qq.comNot AvailableNot Available2024-05-02View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)843515383@qq.comNot AvailableNot Available2024-05-02View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)843515383@qq.comNot AvailableNot Available2024-05-02View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)843515383@qq.comNot AvailableNot Available2024-05-02View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
hartigii
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Methyl ester
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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
logP2.37ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.5 m³·mol⁻¹ChemAxon
Polarizability28.35 ųChemAxon
Number of Rings3ChemAxon
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
  1. Fu Q, Yuan J, Yang TH, Su JH, Zhang JJ, Wu XW, Zhang HY, Xiao WL, Zheng CB, Li XL: Protoilludane-Type and Related Nor-Sesquiterpenes from Phellinus hartigii and Their Anti-Hypertrophic Activities in Rat Cardiomyocytes. J Nat Prod. 2024 Feb 23;87(2):297-303. doi: 10.1021/acs.jnatprod.3c00985. Epub 2024 Feb 3. [PubMed:38308643 ]