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Record Information
Version1.0
Created at2020-09-23 01:57:16 UTC
Updated at2021-08-10 02:55:24 UTC
NP-MRD IDNP0001579
Secondary Accession NumbersNone
Natural Product Identification
Common NameIC-202-A
Provided ByNPAtlasNPAtlas Logo
DescriptionN-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. IC-202-A is found in Streptoalloteichus. It was first documented in 1999 (PMID: 10092193). Based on a literature review very few articles have been published on N-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide.
Structure
Data?1628564124
SynonymsNot Available
Chemical FormulaC27H52N6O7
Average Mass572.7480 Da
Monoisotopic Mass572.38975 Da
IUPAC Name(Z)-(5-{3-[(5-{3-[(5-aminopentyl)(hydroxy)carbamoyl]propanamido}pentyl)(hydroxy)carbamoyl]propanamido}pentyl)(butylidene)oxidoazanium
Traditional Name(Z)-(5-{3-[(5-{3-[(5-aminopentyl)(hydroxy)carbamoyl]propanamido}pentyl)(hydroxy)carbamoyl]propanamido}pentyl)(butylidene)oxidoazanium
CAS Registry NumberNot Available
SMILES
[H]ON(C(=O)C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](\[O-])=C(/[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
InChI Identifier
InChI=1S/C27H52N6O7/c1-2-3-20-31(38)21-10-5-8-18-29-24(34)14-16-27(37)33(40)23-12-6-9-19-30-25(35)13-15-26(36)32(39)22-11-4-7-17-28/h20,39-40H,2-19,21-23,28H2,1H3,(H,29,34)(H,30,35)/b31-20-
InChI KeyANTPZYRJTJVDSW-GTWSWNCMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptoalloteichusNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentN-acyl amines
Alternative Parents
Substituents
  • N-acyl-amine
  • Amino acid or derivatives
  • Carboxamide group
  • Hydroxamic acid
  • Nitrone
  • Secondary carboxylic acid amide
  • Shiff base
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Organic zwitterion
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP0.72ALOGPS
logP-3.2ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)7.84ChemAxon
pKa (Strongest Basic)10.22ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area191.37 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity155.18 m³·mol⁻¹ChemAxon
Polarizability64.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA002883
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8091762
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9916114
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Iijima M, Someno T, Amemiya M, Sawa R, Naganawa H, Ishizuka M, Takeuchi T: IC202A, a new siderophore with immunosuppressive activity produced by Streptoalloteichus sp. 1454-19. II. Physico-chemical properties and structure elucidation. J Antibiot (Tokyo). 1999 Jan;52(1):25-8. doi: 10.7164/antibiotics.52.25. [PubMed:10092193 ]