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Record Information
Version2.0
Created at2022-09-06 22:21:50 UTC
Updated at2022-09-06 22:21:50 UTC
NP-MRD IDNP0238883
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl 3-(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate
DescriptionMethyl 3-(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoate belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. methyl 3-(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate is found in Alnus pendula. Based on a literature review very few articles have been published on methyl 3-(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoate.
Structure
Thumb
Synonyms
ValueSource
Methyl 3-(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acidGenerator
Chemical FormulaC37H62O8
Average Mass634.8950 Da
Monoisotopic Mass634.44447 Da
IUPAC Namemethyl 3-(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoate
Traditional Namemethyl 3-(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate
CAS Registry NumberNot Available
SMILES
COC(=O)CCC1(C)C(CCC2(C)C1CC(OC1OC(CO)C(O)C1O)C1C(CCC21C)C(C)(O)CCC(=C)C(C)C)C(C)=C
InChI Identifier
InChI=1S/C37H62O8/c1-21(2)23(5)11-18-37(9,42)25-13-17-36(8)30(25)26(44-33-32(41)31(40)27(20-38)45-33)19-28-34(6,15-14-29(39)43-10)24(22(3)4)12-16-35(28,36)7/h21,24-28,30-33,38,40-42H,3,5,11-20H2,1-2,4,6-10H3
InChI KeyQLGYYCFLHPAKBH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Alnus pendulaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesterterpenoids
Direct ParentSesterterpenoids
Alternative Parents
Substituents
  • Sesterterpenoid
  • Terpene glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acid ester
  • Monosaccharide
  • Fatty acyl
  • Methyl ester
  • Tertiary alcohol
  • Tetrahydrofuran
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Acetal
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP5.05ChemAxon
pKa (Strongest Acidic)12.28ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.68 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity173.79 m³·mol⁻¹ChemAxon
Polarizability72.54 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 Compound73811311
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]