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Record Information
Version2.0
Created at2022-09-12 00:22:29 UTC
Updated at2022-09-12 00:22:29 UTC
NP-MRD IDNP0321914
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1r,4s,8r,9r,10s)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione
DescriptionCHEMBL3976951 belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. (1r,4s,8r,9r,10s)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione is found in Hypericum henryi. Based on a literature review very few articles have been published on CHEMBL3976951.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC38H50O5
Average Mass586.8130 Da
Monoisotopic Mass586.36582 Da
IUPAC Name(1R,4S,8R,9R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0^{2,6}]dodec-2(6)-ene-7,12-dione
Traditional Name(1R,4S,8R,9R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0^{2,6}]dodec-2(6)-ene-7,12-dione
CAS Registry NumberNot Available
SMILES
CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C3=C(C[C@H](O3)C(C)(C)O)C(=O)[C@@]1(C(=O)C1=CC=CC=C1)C2=O
InChI Identifier
InChI=1S/C38H50O5/c1-24(2)14-13-20-36(9)28(18-17-25(3)4)23-37(21-19-26(5)6)33-29(22-30(43-33)35(7,8)42)32(40)38(36,34(37)41)31(39)27-15-11-10-12-16-27/h10-12,14-17,19,28,30,42H,13,18,20-23H2,1-9H3/t28-,30-,36+,37+,38-/m0/s1
InChI KeyYZIYZGORSQUAAQ-PJUUHHLVSA-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
Hypericum henryiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Aromatic monoterpenoid
  • Monoterpenoid
  • Benzoyl
  • Aryl alkyl ketone
  • Cyclohexenone
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary alcohol
  • Dihydrofuran
  • Vinylogous ester
  • Oxacycle
  • Organoheterocyclic compound
  • Aldehyde
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • 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
logP8.34ChemAxon
pKa (Strongest Acidic)14.3ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity176.58 m³·mol⁻¹ChemAxon
Polarizability67.62 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 ID76780328
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46216837
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]