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Record Information
Version1.0
Created at2021-01-06 05:48:25 UTC
Updated at2021-07-15 17:33:29 UTC
NP-MRD IDNP0020373
Secondary Accession NumbersNone
Natural Product Identification
Common NameFR-900490
Provided ByNPAtlasNPAtlas Logo
Description FR-900490 is found in Discosia. It was first documented in 1988 (PMID: 3141334). Based on a literature review very few articles have been published on (3R)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}butanoic acid.
Structure
Data?1624571823
Synonyms
ValueSource
(3R)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}butanoateGenerator
Chemical FormulaC14H22N6O6
Average Mass370.3660 Da
Monoisotopic Mass370.16008 Da
IUPAC Name(2S,3R)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}butanoic acid
Traditional Name(2S,3R)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-{[(1S)-1-carboxy-2-(3H-imidazol-4-yl)ethyl]amino}butanoic acid
CAS Registry NumberNot Available
SMILES
C[C@@H](N[C@@H](CC1=CN=CN1)C(O)=O)C(NC(=O)[C@@H](N)CC(N)=O)C(O)=O
InChI Identifier
InChI=1S/C14H22N6O6/c1-6(19-9(13(23)24)2-7-4-17-5-18-7)11(14(25)26)20-12(22)8(15)3-10(16)21/h4-6,8-9,11,19H,2-3,15H2,1H3,(H2,16,21)(H,17,18)(H,20,22)(H,23,24)(H,25,26)/t6-,8+,9+,11?/m1/s1
InChI KeySJMNSEOOTVHHOW-ZKVIKRRTSA-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
Discosia
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-3.1ALOGPS
logP-8.6ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)1.43ChemAxon
pKa (Strongest Basic)9.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area213.52 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity86.19 m³·mol⁻¹ChemAxon
Polarizability34.94 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 ID78442707
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139587242
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Shibata T, Nakayama O, Okuhara M, Tsurumi Y, Terano H, Kohsaka M: A new immunomodulator, FR-900490. J Antibiot (Tokyo). 1988 Sep;41(9):1163-9. doi: 10.7164/antibiotics.41.1163. [PubMed:3141334 ]