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Record Information
Version2.0
Created at2022-09-10 01:50:27 UTC
Updated at2022-09-10 01:50:27 UTC
NP-MRD IDNP0293697
Secondary Accession NumbersNone
Natural Product Identification
Common Name6'-heptyl-6-hydroxy-2'-methoxy-2,4'-dioxo-4-pentylspiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid
Description6'-Heptyl-6-hydroxy-2'-methoxy-2,4'-dioxo-4-pentyl-2H-spiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof. 6'-heptyl-6-hydroxy-2'-methoxy-2,4'-dioxo-4-pentylspiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid is found in Lepra truncata. 6'-Heptyl-6-hydroxy-2'-methoxy-2,4'-dioxo-4-pentyl-2H-spiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
6'-Heptyl-6-hydroxy-2'-methoxy-2,4'-dioxo-4-pentyl-2H-spiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylateGenerator
Chemical FormulaC27H34O7
Average Mass470.5620 Da
Monoisotopic Mass470.23045 Da
IUPAC Name6'-heptyl-6-hydroxy-2'-methoxy-2,4'-dioxo-4-pentyl-2H-spiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid
Traditional Name6'-heptyl-6-hydroxy-2'-methoxy-2,4'-dioxo-4-pentylspiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC1=CC(=O)C=C(OC)C11C(=O)OC2=CC(O)=C(C(O)=O)C(CCCCC)=C12
InChI Identifier
InChI=1S/C27H34O7/c1-4-6-8-9-11-12-17-14-18(28)15-22(33-3)27(17)24-19(13-10-7-5-2)23(25(30)31)20(29)16-21(24)34-26(27)32/h14-16,29H,4-13H2,1-3H3,(H,30,31)
InChI KeyLTZCIJKZYQDMTE-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
Lepra truncataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentSalicylic acid and derivatives
Alternative Parents
Substituents
  • Salicylic acid or derivatives
  • Benzofuran
  • Coumaran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Dicarboxylic acid or derivatives
  • Vinylogous ester
  • Vinylogous acid
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Cyclic ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP5.35ALOGPS
logP6.88ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)2.75ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity130.97 m³·mol⁻¹ChemAxon
Polarizability51.48 ųChemAxon
Number of Rings3ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]