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Record Information
Version2.0
Created at2022-09-12 14:36:50 UTC
Updated at2022-09-12 14:36:51 UTC
NP-MRD IDNP0329832
Secondary Accession NumbersNone
Natural Product Identification
Common Name({5'-bromo-4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)(2-methylbutyl)amine
DescriptionTambjamine J belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. ({5'-bromo-4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)(2-methylbutyl)amine is found in Virididentula dentata. ({5'-bromo-4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)(2-methylbutyl)amine was first documented in 2021 (PMID: 32886437). Based on a literature review very few articles have been published on Tambjamine J.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H20BrN3O
Average Mass338.2490 Da
Monoisotopic Mass337.07898 Da
IUPAC Name({5'-bromo-4-methoxy-1H,1'H-[2,2'-bipyrrole]-5-yl}methylidene)(2-methylbutyl)amine
Traditional Name({5'-bromo-4-methoxy-1H,1'H-[2,2'-bipyrrole]-5-yl}methylidene)(2-methylbutyl)amine
CAS Registry NumberNot Available
SMILES
CCC(C)CN=CC1=C(OC)C=C(N1)C1=CC=C(Br)N1
InChI Identifier
InChI=1S/C15H20BrN3O/c1-4-10(2)8-17-9-13-14(20-3)7-12(18-13)11-5-6-15(16)19-11/h5-7,9-10,18-19H,4,8H2,1-3H3
InChI KeyQYKQDJUHANOWDN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Virididentula dentataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAlkyl aryl ethers
Alternative Parents
Substituents
  • Alkyl aryl ether
  • Substituted pyrrole
  • Aryl halide
  • Aryl bromide
  • Heteroaromatic compound
  • Pyrrole
  • Shiff base
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Aldimine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organobromide
  • Organohalogen compound
  • Imine
  • 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
logP3.49ChemAxon
pKa (Strongest Acidic)13.72ChemAxon
pKa (Strongest Basic)5.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.17 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity86.1 m³·mol⁻¹ChemAxon
Polarizability34.56 ųChemAxon
Number of Rings2ChemAxon
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 Compound135762077
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Barros-Nepomuceno FWA, de Araujo Viana D, Pinheiro DP, de Cassia Evangelista de Oliveira F, Magalhaes Ferreira J, R de Queiroz MG, Ma X, Cavalcanti BC, Pessoa C, Banwell MG: The Effects of the Alkaloid Tambjamine J on Mice Implanted with Sarcoma 180 Tumor Cells. ChemMedChem. 2021 Jan 19;16(2):420-428. doi: 10.1002/cmdc.202000387. Epub 2020 Oct 23. [PubMed:32886437 ]
  2. LOTUS database [Link]