Np mrd loader

Record Information
Version2.0
Created at2025-02-04 15:01:36 UTC
Updated at2025-10-22 19:36:17 UTC
NP-MRD IDNP0350700
Natural Product DOIhttps://doi.org/10.57994/3680
Secondary Accession NumbersNone
Natural Product Identification
Common NameGamma-amanitin
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC39H54N10O13S
Average Mass902.9800 Da
Monoisotopic Mass902.35925 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC3=C(NC4=C3C=CC(O)=C4)[S]([O])C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@H](C)O)C(=O)N2
InChI Identifier
InChI=1S/C39H54N10O13S/c1-5-16(2)31-36(59)42-12-29(54)43-26-15-63(62)38-22(21-7-6-19(51)8-23(21)46-38)10-24(33(56)41-13-30(55)47-31)44-37(60)32(17(3)18(4)50)48-35(58)27-9-20(52)14-49(27)39(61)25(11-28(40)53)45-34(26)57/h6-8,16-18,20,24-27,31-32,46,50-52H,5,9-15H2,1-4H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)/t16-,17-,18-,20+,24-,25-,26-,27-,31?,32-,63?/m0/s1
InChI KeyWVHGJJRMKGDTEC-WWIOCDONSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)adrien.jagora@universite-paris-saclay.frUniversité Paris-SaclayAdrien Jagora2025-02-04View Spectrum
HSQCTOCSY NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)adrien.jagora@universite-paris-saclay.frUniversité Paris-SaclayAdrien Jagora2025-02-04View Spectrum
TOCSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)adrien.jagora@universite-paris-saclay.frUniversité Paris-SaclayAdrien Jagora2025-02-04View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)adrien.jagora@universite-paris-saclay.frUniversité Paris-SaclayAdrien Jagora2025-02-04View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)adrien.jagora@universite-paris-saclay.frUniversité Paris-SaclayAdrien Jagora2025-02-04View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)adrien.jagora@universite-paris-saclay.frUniversité Paris-SaclayAdrien Jagora2025-02-04View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)adrien.jagora@universite-paris-saclay.frUniversité Paris-SaclayAdrien Jagora2025-02-04View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)adrien.jagora@universite-paris-saclay.frUniversité Paris-SaclayAdrien Jagora2025-02-04View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Amanita phalloides
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as amatoxins. These are cyclic peptides containing eight amino acid residues arranged in a macrobicyclic motif.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAmatoxins
Alternative Parents
Substituents
  • Amatoxin skeleton
  • Alpha-oligopeptide
  • Alpha-amino acid or derivatives
  • Hydroxyindole
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Primary carboxylic acid amide
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Sulfoxide
  • Azacycle
  • Organoheterocyclic compound
  • Sulfinyl compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • 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
logP-6.5ChemAxon
pKa (Strongest Acidic)9.38ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area343.58 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity219.76 m³·mol⁻¹ChemAxon
Polarizability88.28 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
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. DOI: 10.1021/acs.jnatprod.5c00820
  2. PMID: 41077760