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Record Information
Version2.0
Created at2022-09-12 02:55:09 UTC
Updated at2022-09-12 02:55:10 UTC
NP-MRD IDNP0323470
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate
Description3,6,9-Trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate is found in Ixeris japonica and Ixeris stolonifera. 3,6,9-Trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
3,6,9-Trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoic acidGenerator
Chemical FormulaC35H44O13
Average Mass672.7240 Da
Monoisotopic Mass672.27819 Da
IUPAC Name3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate
Traditional Name3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate
CAS Registry NumberNot Available
SMILES
CCC(C)C(O)C(=O)OC1CC(=C)C2CC(OC3OC(COC(=O)CC4=CC=C(O)C=C4)C(O)C(O)C3O)C(=C)C2C2OC(=O)C(=C)C12
InChI Identifier
InChI=1S/C35H44O13/c1-6-15(2)28(38)34(43)45-23-11-16(3)21-13-22(17(4)26(21)32-27(23)18(5)33(42)48-32)46-35-31(41)30(40)29(39)24(47-35)14-44-25(37)12-19-7-9-20(36)10-8-19/h7-10,15,21-24,26-32,35-36,38-41H,3-6,11-14H2,1-2H3
InChI KeyKAQPATNEOPHOGD-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
Ixeris japonicaLOTUS Database
Ixeris stolonifera A.GrayLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentDiterpene lactones
Alternative Parents
Substituents
  • Diterpene lactone
  • Diterpenoid
  • Kaurane diterpenoid
  • Delta valerolactone
  • Delta_valerolactone
  • Oxane
  • Cyclic alcohol
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Hemiacetal
  • Ketone
  • Lactone
  • Secondary alcohol
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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
logP1.82ALOGPS
logP2.23ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area198.51 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity166.27 m³·mol⁻¹ChemAxon
Polarizability68.22 ųChemAxon
Number of Rings5ChemAxon
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 Compound14733665
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]