Np mrd loader

Record Information
Version2.0
Created at2024-01-03 04:01:10 UTC
Updated at2024-09-03 04:18:45 UTC
NP-MRD IDNP0332298
Natural Product DOIhttps://doi.org/10.57994/1500
Secondary Accession NumbersNone
Natural Product Identification
Common NameViolaceotide B
Description Violaceotide B was first documented in 2024 (PMID: 38276888). Based on a literature review very few articles have been published on Violaceotide B.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC25H36N4O6
Average Mass488.5850 Da
Monoisotopic Mass488.26348 Da
IUPAC Name(3S,6S,9S,14aS)-9-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methyl]-tetradecahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone
Traditional Name(3S,6S,9S,14aS)-9-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methyl]-decahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)O
InChI Identifier
InChI=1S/C25H36N4O6/c1-5-14(2)20-25(34)29-12-6-7-19(29)23(32)26-18(13-16-8-10-17(35-4)11-9-16)22(31)28-21(15(3)30)24(33)27-20/h8-11,14-15,18-21,30H,5-7,12-13H2,1-4H3,(H,26,32)(H,27,33)(H,28,31)/t14-,15+,18-,19-,20-,21-/m0/s1
InChI KeyYMLCBZYAEKPXDK-MYMZKXAHSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)ganml@imb.pumc.edu.cnNot AvailableNot Available2024-05-03View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)ganml@imb.pumc.edu.cnNot AvailableNot Available2024-05-03View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
insulicola IMB18-072
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Isoleucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Phenoxy compound
  • Methoxybenzene
  • Pyrrolidine-2-carboxamide
  • Pyrrolidine carboxylic acid or derivatives
  • Phenol ether
  • N-acylpyrrolidine
  • Anisole
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • N-acyl-amine
  • Fatty amide
  • Monocyclic benzene moiety
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Secondary alcohol
  • Lactam
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.33ChemAxon
pKa (Strongest Acidic)10.55ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area137.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity127.52 m³·mol⁻¹ChemAxon
Polarizability50.86 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Li Q, Li S, Li S, Hao X, Wang A, Si S, Xu Y, Shu J, Gan M: Antimicrobial and Anti-inflammatory Cyclic Tetrapeptides from the Co-cultures of Two Marine-Derived Fungi. J Nat Prod. 2024 Feb 23;87(2):365-370. doi: 10.1021/acs.jnatprod.3c01115. Epub 2024 Jan 26. [PubMed:38276888 ]