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Record Information
Version2.0
Created at2022-09-06 05:46:55 UTC
Updated at2022-09-06 05:46:56 UTC
NP-MRD IDNP0226665
Secondary Accession NumbersNone
Natural Product Identification
Common Name7'-(3,3-dimethyloxirane-2-carbonyl)-1-formyl-2'-hydroxy-1,6-dimethyl-3a-(methylamino)-4,6,7,8,9,9a,10,10a-octahydro-3h-spiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl acetate
DescriptionSCHEMBL13918074 belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom. 7'-(3,3-dimethyloxirane-2-carbonyl)-1-formyl-2'-hydroxy-1,6-dimethyl-3a-(methylamino)-4,6,7,8,9,9a,10,10a-octahydro-3h-spiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl acetate is found in Penicillium waksmanii. Based on a literature review very few articles have been published on SCHEMBL13918074.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H39N3O6
Average Mass537.6570 Da
Monoisotopic Mass537.28389 Da
IUPAC Name7'-(3,3-dimethyloxirane-2-carbonyl)-1-formyl-2'-hydroxy-1,6-dimethyl-3a-(methylamino)-3,3a,4,6,7,8,9,9a,10,10a-decahydro-1H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl acetate
Traditional Name7'-(3,3-dimethyloxirane-2-carbonyl)-1-formyl-2'-hydroxy-1,6-dimethyl-3a-(methylamino)-4,6,7,8,9,9a,10,10a-octahydro-3H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl acetate
CAS Registry NumberNot Available
SMILES
CNC12CC3(C(O)=NC4=C(C=CC=C34)C(=O)C3OC3(C)C)C(C)(C=O)C1CC1CC(CC(C)N1C2)OC(C)=O
InChI Identifier
InChI=1S/C30H39N3O6/c1-16-10-19(38-17(2)35)11-18-12-22-28(5,15-34)30(13-29(22,31-6)14-33(16)18)21-9-7-8-20(23(21)32-26(30)37)24(36)25-27(3,4)39-25/h7-9,15-16,18-19,22,25,31H,10-14H2,1-6H3,(H,32,37)
InChI KeyODTKFWRIIHNFDF-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
Penicillium waksmaniiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDelta amino acids and derivatives
Alternative Parents
Substituents
  • Delta amino acid or derivatives
  • Quinolizidine
  • Quinolizine
  • Indole or derivatives
  • Dihydroindole
  • Aryl alkyl ketone
  • Aryl ketone
  • 3-aminopiperidine
  • Aralkylamine
  • Oxirane carboxylic acid or derivatives
  • Piperidine
  • Benzenoid
  • Vinylogous amide
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid ester
  • Lactam
  • Ketone
  • Secondary amine
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Dialkyl ether
  • Monocarboxylic acid or derivatives
  • Secondary aliphatic amine
  • Oxirane
  • Ether
  • Aldehyde
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Amine
  • 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
logP-0.4ChemAxon
pKa (Strongest Acidic)4.06ChemAxon
pKa (Strongest Basic)9.88ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area120.83 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity146.04 m³·mol⁻¹ChemAxon
Polarizability58.85 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
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 ID9505072
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11330122
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]