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Record Information
Version2.0
Created at2022-09-07 17:28:59 UTC
Updated at2022-09-07 17:28:59 UTC
NP-MRD IDNP0253575
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-(1h-indol-3-yl)propanoic acid
Description2-({[3-Benzyl-12-(butan-2-yl)-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-(1H-indol-3-yl)propanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on 2-({[3-benzyl-12-(butan-2-yl)-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-(1H-indol-3-yl)propanoic acid.
Structure
Thumb
Synonyms
ValueSource
2-({[3-benzyl-12-(butan-2-yl)-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-(1H-indol-3-yl)propanoateGenerator
Chemical FormulaC47H60N8O9
Average Mass881.0440 Da
Monoisotopic Mass880.44833 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCC(C)C1N=C(O)C(CCCCN=C(O)C(CC2=CC=CC=C2)N=C(O)C(C)N(C)C(=O)C(CCC2=CC=C(O)C=C2)N=C1O)N=C(O)NC(CC1=CNC2=CC=CC=C12)C(O)=O
InChI Identifier
InChI=1S/C47H60N8O9/c1-5-28(2)40-44(60)50-37(23-20-30-18-21-33(56)22-19-30)45(61)55(4)29(3)41(57)51-38(25-31-13-7-6-8-14-31)42(58)48-24-12-11-17-36(43(59)54-40)52-47(64)53-39(46(62)63)26-32-27-49-35-16-10-9-15-34(32)35/h6-10,13-16,18-19,21-22,27-29,36-40,49,56H,5,11-12,17,20,23-26H2,1-4H3,(H,48,58)(H,50,60)(H,51,57)(H,54,59)(H,62,63)(H2,52,53,64)
InChI KeyRZGOIGKRVXBOMH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCyclic peptides
Alternative Parents
Substituents
  • Cyclic alpha peptide
  • Macrolactam
  • Indolyl carboxylic acid derivative
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Substituted pyrrole
  • Benzenoid
  • Heteroaromatic compound
  • Cyclic carboximidic acid
  • Pyrrole
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Isourea
  • Lactam
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organic 1,3-dipolar compound
  • Carboximidic acid derivative
  • Carboxylic acid
  • Azacycle
  • Polyol
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75051925
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]