Np mrd loader

Record Information
Version2.0
Created at2024-09-11 22:51:03 UTC
Updated at2024-09-11 22:51:04 UTC
NP-MRD IDNP0339643
Secondary Accession NumbersNone
Natural Product Identification
Common Name17-O-acetylnorajmaline
Description 17-O-acetylnorajmaline was first documented in 2024 (PMID: 38212296). Based on a literature review very few articles have been published on 17-O-acetylnorajmaline.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H26N2O3
Average Mass354.4500 Da
Monoisotopic Mass354.19434 Da
IUPAC Name13-ethyl-14-hydroxy-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-trien-18-yl acetate
Traditional Name13-ethyl-14-hydroxy-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-trien-18-yl acetate
CAS Registry NumberNot Available
SMILES
CCC1C(O)N2C3CC45C(NC6=CC=CC=C46)C2CC1C3C5OC(C)=O
InChI Identifier
InChI=1/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3
InChI KeyVAOXSMUPPRUEKF-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP1.66ChemAxon
pKa (Strongest Acidic)13.33ChemAxon
pKa (Strongest Basic)7.08ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area61.8 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity97.48 m³·mol⁻¹ChemAxon
Polarizability38.69 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Guo J, Gao D, Lian J, Qu Y: De novo biosynthesis of antiarrhythmic alkaloid ajmaline. Nat Commun. 2024 Jan 11;15(1):457. doi: 10.1038/s41467-024-44797-z. [PubMed:38212296 ]