Np mrd loader

Record Information
Version2.0
Created at2021-01-06 08:10:35 UTC
Updated at2021-07-15 17:40:41 UTC
NP-MRD IDNP0023044
Secondary Accession NumbersNone
Natural Product Identification
Common NameYM-47141
Provided ByNPAtlasNPAtlas Logo
Description YM-47141 is found in Flexibacter and Flexibacter sp. Q17897. YM-47141 was first documented in 1995 (PMID: 8557598). Based on a literature review very few articles have been published on (2S)-3-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-phenylethylidene)amino]-3-phenylpropylidene]amino}-N-[(3R,6S,9S,17S)-5,8,11,16-tetrahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,12,13-trioxo-1-oxa-4,7,10,15-tetraazacyclooctadeca-4,7,10,15-tetraen-17-yl]butanimidic acid.
Structure
Thumb
Synonyms
ValueSource
(2S)-3-Hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-phenylethylidene)amino]-3-phenylpropylidene]amino}-N-[(3R,6S,9S,17S)-5,8,11,16-tetrahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,12,13-trioxo-1-oxa-4,7,10,15-tetraazacyclooctadeca-4,7,10,15-tetraen-17-yl]butanimidateGenerator
Chemical FormulaC46H62N8O13
Average Mass935.0450 Da
Monoisotopic Mass934.44363 Da
IUPAC Name(2S,3S)-N-[(3R,6S,14R,17S,18S)-6-(carbamoylmethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetraazacyclooctadecan-17-yl]-3-hydroxy-2-[(2S)-3-phenyl-2-(2-phenylacetamido)propanamido]butanamide
Traditional Name(2S,3S)-N-[(3R,6S,14R,17S,18S)-6-(carbamoylmethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetraazacyclooctadecan-17-yl]-3-hydroxy-2-[(2S)-3-phenyl-2-(2-phenylacetamido)propanamido]butanamide
CAS Registry NumberNot Available
SMILES
CC(C)C[C@@H]1NC(=O)C(=O)C(=O)C(CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CC2=CC=CC=C2)C(C)O)C(C)OC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC1=O
InChI Identifier
InChI=1S/C46H62N8O13/c1-23(2)18-30-38(58)39(59)45(65)52-31(19-24(3)4)41(61)51-33(22-34(47)56)40(60)48-25(5)46(66)67-27(7)37(44(64)50-30)54-43(63)36(26(6)55)53-42(62)32(20-28-14-10-8-11-15-28)49-35(57)21-29-16-12-9-13-17-29/h8-17,23-27,30-33,36-37,55H,18-22H2,1-7H3,(H2,47,56)(H,48,60)(H,49,57)(H,50,64)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/t25-,26?,27?,30?,31+,32+,33+,36+,37+/m1/s1
InChI KeyRLFDHDLZRRLOSI-IZZRYQIDSA-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
FlexibacterNPAtlas
Flexibacter sp. Q17897Bacteria
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
logP1.22ALOGPS
logP0.55ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)10.02ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area327.46 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity237.4 m³·mol⁻¹ChemAxon
Polarizability96.6 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA002773
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8781212
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10605845
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Yasumuro K, Suzuki Y, Shibazaki M, Teramura K, Abe K, Orita M: YM-47141 and 47142, new elastase inhibitors produced by Flexibacter sp. Q17897. I. Taxonomy, fermentation, isolation, physico-chemical properties and biological activities. J Antibiot (Tokyo). 1995 Dec;48(12):1425-9. doi: 10.7164/antibiotics.48.1425. [PubMed:8557598 ]