Np mrd loader

Record Information
Version2.0
Created at2024-09-11 22:48:49 UTC
Updated at2024-09-11 22:48:49 UTC
NP-MRD IDNP0339636
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyclolinopeptide D
Description Cyclolinopeptide D was first documented in 2011 (PMID: 21839548). Based on a literature review a small amount of articles have been published on Cyclolinopeptide D.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC57H77N9O9S
Average Mass1064.3600 Da
Monoisotopic Mass1063.55650 Da
IUPAC Name3,6-dibenzyl-12-(butan-2-yl)-9-[(1H-indol-3-yl)methyl]-15-(2-methanesulfinylethyl)-18,21-bis(2-methylpropyl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
Traditional Name3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18,21-bis(2-methylpropyl)-12-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
CAS Registry NumberNot Available
SMILES
CCC(C)C1NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCS(C)=O)NC1=O
InChI Identifier
InChI=1/C57H77N9O9S/c1-8-36(6)49-56(73)59-42(25-27-76(7)75)50(67)60-43(28-34(2)3)51(68)64-47(29-35(4)5)57(74)66-26-17-24-48(66)55(72)63-45(31-38-20-13-10-14-21-38)53(70)61-44(30-37-18-11-9-12-19-37)52(69)62-46(54(71)65-49)32-39-33-58-41-23-16-15-22-40(39)41/h9-16,18-23,33-36,42-49,58H,8,17,24-32H2,1-7H3,(H,59,73)(H,60,67)(H,61,70)(H,62,69)(H,63,72)(H,64,68)(H,65,71)
InChI KeyKUHQLWAMGHDHTC-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
logP3.16ChemAxon
pKa (Strongest Acidic)11.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area256.87 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity290.8 m³·mol⁻¹ChemAxon
Polarizability113.55 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
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 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. Katarzynska J, Mazur A, Rudzinska E, Artym J, Zimecki M, Jankowski S, Zabrocki J: Cyclolinopeptide derivatives modify methotrexate-induced suppression of the humoral immune response in mice. Eur J Med Chem. 2011 Sep;46(9):4608-17. doi: 10.1016/j.ejmech.2011.07.040. Epub 2011 Jul 28. [PubMed:21839548 ]