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Record Information
Version2.0
Created at2022-04-29 01:51:20 UTC
Updated at2022-04-29 01:51:20 UTC
NP-MRD IDNP0080872
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-Sampsonione G
Description(1S,3S,5R,7R,9S,11S)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]Tetradecane-10,12,13-trione 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. (+)-Sampsonione G is found in Clusia havetiodes var. stenocarpa. Based on a literature review very few articles have been published on (1S,3S,5R,7R,9S,11S)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]Tetradecane-10,12,13-trione.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC33H42O5
Average Mass518.6940 Da
Monoisotopic Mass518.30322 Da
IUPAC Name(1S,3S,5R,7R,9S,11S)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1^{7,11}.0^{1,5}]tetradecane-10,12,13-trione
Traditional Name(1S,3S,5R,7R,9S,11S)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1^{7,11}.0^{1,5}]tetradecane-10,12,13-trione
CAS Registry NumberNot Available
SMILES
CC(C)=CC[C@]12C[C@H]3C[C@@H]4C(C)(C)[C@H](C[C@]4(C1=O)C(=O)[C@@](C(=O)C1=CC=CC=C1)(C2=O)C3(C)C)C(C)(C)O
InChI Identifier
InChI=1S/C33H42O5/c1-19(2)14-15-31-17-21-16-22-28(3,4)23(30(7,8)38)18-32(22,25(31)35)27(37)33(26(31)36,29(21,5)6)24(34)20-12-10-9-11-13-20/h9-14,21-23,38H,15-18H2,1-8H3/t21-,22-,23+,31+,32+,33-/m1/s1
InChI KeyCNBLYOSJTGEQDF-HQSSZJNHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Clusia havetiodes var. stenocarpaPlant
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
  • Monoterpenoid
  • 11-noriridane monoterpenoid
  • Aromatic monoterpenoid
  • Aryl alkyl ketone
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Tertiary alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • 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
logP4.56ALOGPS
logP7ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)19.93ChemAxon
pKa (Strongest Basic)-0.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area88.51 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity148.05 m³·mol⁻¹ChemAxon
Polarizability51.97 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 Compound162912974
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available