Np mrd loader

Record Information
Version2.0
Created at2024-05-11 10:24:52 UTC
Updated at2024-09-03 04:21:18 UTC
NP-MRD IDNP0333143
Natural Product DOIhttps://doi.org/10.57994/2443
Secondary Accession NumbersNone
Natural Product Identification
Common NameHericenone P
DescriptionHericenone P belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Hericenone P was first documented in 2023 (PMID: 36661112). Based on a literature review a small amount of articles have been published on Hericenone P.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC35H54O6
Average Mass570.8110 Da
Monoisotopic Mass570.39204 Da
IUPAC Name{4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl hexadecanoate
Traditional Name{4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl hexadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1=C(C=O)C(O)=C(CC\C(C)=C\C(=O)C=C(C)C)C(OC)=C1
InChI Identifier
InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)41-26-29-24-33(40-5)31(35(39)32(29)25-36)21-20-28(4)23-30(37)22-27(2)3/h22-25,39H,6-21,26H2,1-5H3/b28-23+
InChI KeyYOEFXNFQQHGXGJ-WEMUOSSPSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400, CDCl3, simulated)Not AvailableNot AvailableNot Available2024-05-11View Spectrum
Species
Species of Origin
Species NameSourceReference
erinaceus
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Aromatic monoterpenoid
  • Benzyloxycarbonyl
  • Methoxyphenol
  • Monocyclic monoterpenoid
  • Hydroxybenzaldehyde
  • Anisole
  • Phenoxy compound
  • Benzaldehyde
  • Benzoyl
  • Phenol ether
  • Methoxybenzene
  • Aryl-aldehyde
  • Phenol
  • Alkyl aryl ether
  • Fatty acid ester
  • 1-hydroxy-4-unsubstituted benzenoid
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Acryloyl-group
  • Enone
  • Ketone
  • Carboxylic acid ester
  • Ether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic 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
logP10.96ChemAxon
pKa (Strongest Acidic)8.53ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.9 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity170.13 m³·mol⁻¹ChemAxon
Polarizability71.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 Compound101380820
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available