Np mrd loader

Record Information
Version2.0
Created at2022-12-22 12:23:20 UTC
Updated at2024-09-03 04:15:17 UTC
NP-MRD IDNP0331305
Natural Product DOIhttps://doi.org/10.57994/0214
Secondary Accession NumbersNone
Natural Product Identification
Common NameIrcinialactam I
DescriptionSCHEMBL22963156 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Ircinialactam I was first documented in 2018 (PMID: 28888966). Based on a literature review very few articles have been published on SCHEMBL22963156.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC33H43NO4
Average Mass517.7100 Da
Monoisotopic Mass517.31921 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[C@@H](CCC\C(C)=C\CC\C(C)=C\CCC1=CCN(CCC2=CC=CC=C2)C1=O)\C=C1/OC(=O)C(C)=C1O
InChI Identifier
InChI=1S/C33H43NO4/c1-24(13-9-15-26(3)23-30-31(35)27(4)33(37)38-30)11-8-12-25(2)14-10-18-29-20-22-34(32(29)36)21-19-28-16-6-5-7-17-28/h5-7,11,14,16-17,20,23,26,35H,8-10,12-13,15,18-19,21-22H2,1-4H3/b24-11+,25-14+,30-23-/t26-/m0/s1
InChI KeyIXIDOPDNTVRGTE-RNAOXRQNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2024-05-13View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2024-05-13View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2024-05-13View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2024-05-13View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2024-05-13View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2024-05-13View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2024-05-13View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
sp. (CMB-01018)
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentDiterpene lactones
Alternative Parents
Substituents
  • Diterpenoid
  • Diterpene lactone
  • Benzenoid
  • 2-furanone
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary carboxylic acid amide
  • Pyrroline
  • Enol ester
  • Dihydrofuran
  • Lactone
  • Lactam
  • Carboxylic acid ester
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Enol
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID71048961
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound155778284
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available