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Record Information
Version1.0
Created at2022-09-12 08:04:45 UTC
Updated at2022-09-12 08:04:45 UTC
NP-MRD IDNP0326483
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s,2r,5s,6s,7s,8r,9r,12r)-12-(acetyloxy)-8-hydroxy-2,6,10,10-tetramethyl-5-{[(2e)-3-phenylprop-2-en-1-yl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate
DescriptionCHEMBL498861 belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). (1s,2r,5s,6s,7s,8r,9r,12r)-12-(acetyloxy)-8-hydroxy-2,6,10,10-tetramethyl-5-{[(2e)-3-phenylprop-2-en-1-yl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Celastrus orbiculatus. Based on a literature review very few articles have been published on CHEMBL498861.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC33H40O7
Average Mass548.6760 Da
Monoisotopic Mass548.27740 Da
IUPAC Name(1S,2R,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-8-hydroxy-2,6,10,10-tetramethyl-5-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate
Traditional Name(1S,2R,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-8-hydroxy-2,6,10,10-tetramethyl-5-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate
CAS Registry NumberNot Available
SMILES
C[C@@H]1CC[C@H](OC\C=C\C2=CC=CC=C2)[C@@]2(C)[C@H](OC(=O)C3=CC=CC=C3)[C@H](O)[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C
InChI Identifier
InChI=1S/C33H40O7/c1-21-18-19-25(37-20-12-15-23-13-8-6-9-14-23)32(5)29(39-30(36)24-16-10-7-11-17-24)27(35)26-28(38-22(2)34)33(21,32)40-31(26,3)4/h6-17,21,25-29,35H,18-20H2,1-5H3/b15-12+/t21-,25+,26-,27-,28-,29-,32+,33-/m1/s1
InChI KeyIODSNYIAYCZZQE-NQHFIICKSA-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
Celastrus orbiculatusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentAgarofurans
Alternative Parents
Substituents
  • Agarofuran
  • Benzoate ester
  • Benzoic acid or derivatives
  • Benzoyl
  • Styrene
  • Oxepane
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Cyclic alcohol
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Oxacycle
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen 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
logP5.56ChemAxon
pKa (Strongest Acidic)13.73ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area91.29 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity150.48 m³·mol⁻¹ChemAxon
Polarizability59.91 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 ID23329568
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44561175
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]