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Record Information
Version1.0
Created at2022-06-29 17:28:58 UTC
Updated at2022-06-29 17:28:58 UTC
NP-MRD IDNP0138425
Secondary Accession NumbersNone
Natural Product Identification
Common NameCBDH
DescriptionUNII-IE9LY4S85X belongs to the class of organic compounds known as corynanthean-type alkaloids. These are alkaloids with a structure based on the corynanthean nucleus, which is a tetracycle characterized by an indole fused to a quinolizidine. Additionally, the quinolizidine ring system is substituted to a 2-methylpropyl group and one ethyl group. Based on a literature review very few articles have been published on UNII-IE9LY4S85X.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC22H32O2
Average Mass328.4960 Da
Monoisotopic Mass328.24023 Da
IUPAC Namemethyl (2E)-2-[(2S,3R,12bR)-3-ethyl-8-methoxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Traditional Namemethyl (2E)-2-[(2S,3R,12bR)-3-ethyl-8-methoxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CAS Registry Number2552798-21-5
SMILES
CCCCCCC1=CC(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)=C)C(O)=C1
InChI Identifier
InChI=1S/C22H32O2/c1-5-6-7-8-9-17-13-20(23)22(21(24)14-17)19-12-16(4)10-11-18(19)15(2)3/h12-14,18-19,23-24H,2,5-11H2,1,3-4H3/t18-,19+/m0/s1
InChI KeyHAKUWGCTBUVNJQ-RBUKOAKNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as corynanthean-type alkaloids. These are alkaloids with a structure based on the corynanthean nucleus, which is a tetracycle characterized by an indole fused to a quinolizidine. Additionally, the quinolizidine ring system is substituted to a 2-methylpropyl group and one ethyl group.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassCorynanthean-type alkaloids
Sub ClassNot Available
Direct ParentCorynanthean-type alkaloids
Alternative Parents
Substituents
  • Corynanthean skeleton
  • Beta-carboline
  • Pyridoindole
  • Quinolizine
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Anisole
  • Phenol ether
  • Alkyl aryl ether
  • Aralkylamine
  • Benzenoid
  • Piperidine
  • Heteroaromatic compound
  • Vinylogous ester
  • Alpha,beta-unsaturated carboxylic ester
  • Pyrrole
  • Enoate ester
  • Methyl ester
  • Amino acid or derivatives
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Ether
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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
logP4ALOGPS
logP3.3ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)16.67ChemAxon
pKa (Strongest Basic)7.04ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.79 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity112.91 m³·mol⁻¹ChemAxon
Polarizability44.97 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9916292
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11741588
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available