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Record Information
Version1.0
Created at2021-01-06 07:08:18 UTC
Updated at2021-07-15 17:37:34 UTC
NP-MRD IDNP0021892
Secondary Accession NumbersNone
Natural Product Identification
Common NameHistargin
Provided ByNPAtlasNPAtlas Logo
Description Histargin is found in Streptomyces. It was first documented in 1984 (PMID: 6548739). Based on a literature review very few articles have been published on Histargin.
Structure
Data?1624506967
Synonyms
ValueSource
N-(1-Carboxy-4-guanidinobutyl)-n'-(1-carboxy-2-(imidazol-4-yl)ethyl)ethylenediamineMeSH
(2S)-5-Carbamimidamido-2-[(2-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}ethyl)amino]pentanoateGenerator
Chemical FormulaC14H25N7O4
Average Mass355.3990 Da
Monoisotopic Mass355.19680 Da
IUPAC Name(2S)-2-[(2-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}ethyl)amino]-5-[(diaminomethylidene)amino]pentanoic acid
Traditional Name(2S)-2-[(2-{[(1S)-1-carboxy-2-(3H-imidazol-4-yl)ethyl]amino}ethyl)amino]-5-[(diaminomethylidene)amino]pentanoic acid
CAS Registry NumberNot Available
SMILES
NC(N)=NCCC[C@H](NCCN[C@@H](CC1=CN=CN1)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C14H25N7O4/c15-14(16)20-3-1-2-10(12(22)23)18-4-5-19-11(13(24)25)6-9-7-17-8-21-9/h7-8,10-11,18-19H,1-6H2,(H,17,21)(H,22,23)(H,24,25)(H4,15,16,20)/t10-,11-/m0/s1
InChI KeyLLPMPMKLOHAIMY-QWRGUYRKSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Streptomyces
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
logP-2.5ALOGPS
logP-6.4ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)1.24ChemAxon
pKa (Strongest Basic)11.7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area191.74 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity89.27 m³·mol⁻¹ChemAxon
Polarizability36.79 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 IDC00018603
Chemspider ID129139
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146414
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Umezawa H, Aoyagi T, Ogawa K, Iinuma H, Naganawa H, Hamada M, Takeuchi T: Histargin, a new inhibitor of carboxypeptidase B, produced by actinomycetes. J Antibiot (Tokyo). 1984 Sep;37(9):1088-90. doi: 10.7164/antibiotics.37.1088. [PubMed:6548739 ]