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Record Information
Version2.0
Created at2022-09-12 13:44:39 UTC
Updated at2022-09-12 13:44:39 UTC
NP-MRD IDNP0329400
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl (1s,4ar,5s,8ar)-5-[(3e)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate
DescriptionMethyl athecate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. methyl (1s,4ar,5s,8ar)-5-[(3e)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate is found in Copaifera paupera. Based on a literature review very few articles have been published on Methyl athecate.
Structure
Thumb
Synonyms
ValueSource
Methyl athecic acidGenerator
Chemical FormulaC22H34O4
Average Mass362.5100 Da
Monoisotopic Mass362.24571 Da
IUPAC Namemethyl (1S,4aR,5S,8aR)-5-[(3E)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate
Traditional Namemethyl (1S,4aR,5S,8aR)-5-[(3E)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)\C=C(/C)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC
InChI Identifier
InChI=1S/C22H34O4/c1-15(14-19(23)25-5)8-10-17-16(2)9-11-18-21(17,3)12-7-13-22(18,4)20(24)26-6/h14,17-18H,2,7-13H2,1,3-6H3/b15-14+/t17-,18+,21+,22-/m0/s1
InChI KeyGVEUOELTSSYBCA-NXQHOHPJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Copaifera pauperaLOTUS 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
  • Labdane diterpenoid
  • Diterpenoid
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Enoate ester
  • Methyl ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • 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
logP5.2ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity103.18 m³·mol⁻¹ChemAxon
Polarizability42 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 ID10216264
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14060416
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]