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Record Information
Version2.0
Created at2022-09-11 21:02:11 UTC
Updated at2022-09-11 21:02:11 UTC
NP-MRD IDNP0319806
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[2-hydroxy-3a,7,9b-trimethyl-6-(4-methyl-3-oxopentyl)-1h,2h,3h,4h,5h-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
Description2-[2-Hydroxy-3a,7,9b-trimethyl-6-(4-methyl-3-oxopentyl)-1H,2H,3H,3aH,4H,5H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 2-[2-hydroxy-3a,7,9b-trimethyl-6-(4-methyl-3-oxopentyl)-1h,2h,3h,4h,5h-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid is found in Daedalea dickinsii. 2-[2-Hydroxy-3a,7,9b-trimethyl-6-(4-methyl-3-oxopentyl)-1H,2H,3H,3aH,4H,5H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
2-[2-Hydroxy-3a,7,9b-trimethyl-6-(4-methyl-3-oxopentyl)-1H,2H,3H,3ah,4H,5H,9BH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoateGenerator
Chemical FormulaC31H46O4
Average Mass482.7050 Da
Monoisotopic Mass482.33961 Da
IUPAC Name2-[2-hydroxy-3a,7,9b-trimethyl-6-(4-methyl-3-oxopentyl)-1H,2H,3H,3aH,4H,5H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
Traditional Name2-[2-hydroxy-3a,7,9b-trimethyl-6-(4-methyl-3-oxopentyl)-1H,2H,3H,4H,5H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)C(=C)CCC(C1C(O)CC2(C)C3=CC=C(C)C(CCC(=O)C(C)C)=C3CCC12C)C(O)=O
InChI Identifier
InChI=1S/C31H46O4/c1-18(2)20(5)9-11-24(29(34)35)28-27(33)17-31(8)25-13-10-21(6)22(12-14-26(32)19(3)4)23(25)15-16-30(28,31)7/h10,13,18-19,24,27-28,33H,5,9,11-12,14-17H2,1-4,6-8H3,(H,34,35)
InChI KeyMFOKWUZMHJXWFI-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Daedalea dickinsiiLOTUS 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
  • Diterpenoid
  • Seco-podocarpan diterpenoid
  • Tetralin
  • Medium-chain fatty acid
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Hydroxy fatty acid
  • Fatty acyl
  • Fatty acid
  • Benzenoid
  • Unsaturated fatty acid
  • Cyclic alcohol
  • Ketone
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic 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
logP5.3ALOGPS
logP7.4ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)4.7ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity142.35 m³·mol⁻¹ChemAxon
Polarizability56.76 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
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 Compound85425982
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]