Np mrd loader

Record Information
Version2.0
Created at2022-09-12 03:52:47 UTC
Updated at2022-09-12 03:52:47 UTC
NP-MRD IDNP0324054
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-(6-hydroxypentadecyl)-1,13-dimethyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol
DescriptionCHEMBL469082 belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. 8-(6-hydroxypentadecyl)-1,13-dimethyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol is found in Albizia gummifera and Albizia schimperiana. Based on a literature review very few articles have been published on CHEMBL469082.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H62N4O2
Average Mass510.8520 Da
Monoisotopic Mass510.48728 Da
IUPAC Name8-(6-hydroxypentadecyl)-1,13-dimethyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol
Traditional Name8-(6-hydroxypentadecyl)-1,13-dimethyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(O)CCCCCC1CC(O)=NCCCN(C)CCCCN(C)CCCN1
InChI Identifier
InChI=1S/C30H62N4O2/c1-4-5-6-7-8-9-12-19-29(35)20-13-10-11-18-28-27-30(36)32-22-17-26-34(3)24-15-14-23-33(2)25-16-21-31-28/h28-29,31,35H,4-27H2,1-3H3,(H,32,36)
InChI KeyPNURFNPZVHXXPD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Albizia gummiferaLOTUS Database
Albizia schimperianaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolactams
Sub ClassNot Available
Direct ParentMacrolactams
Alternative Parents
Substituents
  • Macrolactam
  • Beta amino acid or derivatives
  • Amino acid or derivatives
  • Carboxamide group
  • Lactam
  • Secondary alcohol
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Secondary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP2.89ChemAxon
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)10.37ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area71.33 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity156.45 m³·mol⁻¹ChemAxon
Polarizability66.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23339621
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44566832
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]