Np mrd loader

Record Information
Version2.0
Created at2021-01-06 01:13:37 UTC
Updated at2021-07-15 17:21:58 UTC
NP-MRD IDNP0016174
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcremopeptin
Provided ByNPAtlasNPAtlas Logo
Description Acremopeptin is found in Acremonium. Acremopeptin was first documented in 2017 (PMID: 28196979). Based on a literature review very few articles have been published on Acremopeptin.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC70H121N16O14
Average Mass1410.8350 Da
Monoisotopic Mass1409.92427 Da
IUPAC Name1-{2-[(2S)-2-{[(2R)-1-[2-(2-{2-[(2S)-2-{2-[2-(2-{3-[(2R)-2-[(2S)-2-{[(2R)-1-acetylpyrrolidin-2-yl]formamido}-2-methylbutanamido]-2-methylbutanamido]propanamido}acetamido)-2-methylpropanamido]-2-methylpropanamido}-2-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanoyl]pyrrolidin-2-yl]formamido}-2-methylbutanamido]-4-methylpentyl}-1H,2H,3H,4H,6H,7H,8H-5lambda5-pyrrolo[1,2-a]pyrimidin-5-ylium
Traditional Name1-{2-[(2S)-2-{[(2R)-1-[2-(2-{2-[(2S)-2-{2-[2-(2-{3-[(2R)-2-[(2S)-2-{[(2R)-1-acetylpyrrolidin-2-yl]formamido}-2-methylbutanamido]-2-methylbutanamido]propanamido}acetamido)-2-methylpropanamido]-2-methylpropanamido}-2-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanoyl]pyrrolidin-2-yl]formamido}-2-methylbutanamido]-4-methylpentyl}-2H,3H,4H,6H,7H,8H-5lambda5-pyrrolo[1,2-a]pyrimidin-5-ylium
CAS Registry NumberNot Available
SMILES
CCC(C)(NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(CC)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)CCNC(=O)C(C)(CC)NC(=O)C(C)(CC)NC(=O)C1CCCN1C(C)=O)C(=O)NC(CC(C)C)CN1CCC[N+]2=C1CCC2
InChI Identifier
InChI=1S/C70H120N16O14/c1-22-67(18,82-60(99)69(20,24-3)76-51(90)46-30-26-38-85(46)44(7)87)57(96)71-34-33-48(88)72-41-49(89)74-62(8,9)53(92)77-65(14,15)56(95)81-70(21,25-4)59(98)80-64(12,13)54(93)78-63(10,11)55(94)79-66(16,17)61(100)86-39-27-31-47(86)52(91)75-68(19,23-2)58(97)73-45(40-43(5)6)42-84-37-29-36-83-35-28-32-50(83)84/h43,45-47H,22-42H2,1-21H3,(H11-,71,72,73,74,75,76,77,78,79,80,81,82,88,89,90,91,92,93,94,95,96,97,98,99)/p+1
InChI KeyNDXPPLCPMJEQJG-UHFFFAOYSA-O
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
AcremoniumNPAtlas
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-4.3ChemAxon
pKa (Strongest Acidic)11.41ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area396.07 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity385.47 m³·mol⁻¹ChemAxon
Polarizability156.6 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA021650
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78443802
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139589436
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Iijima M, Amemiya M, Sawa R, Kubota Y, Kunisada T, Momose I, Kawada M, Shibasaki M: Acremopeptin, a new peptaibol from Acremonium sp. PF1450. J Antibiot (Tokyo). 2017 Jun;70(6):791-794. doi: 10.1038/ja.2017.15. Epub 2017 Feb 15. [PubMed:28196979 ]