Ubistatin A (CHEM019984)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:40:38 UTC
Update Date2016-11-09 01:16:06 UTC
Accession NumberCHEM019984
Identification
Common NameUbistatin A
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
8-Hydroxy-N-{4-[(e)-2-(4-{[hydroxy(8-hydroxy-5-sulfoquinolin-7-yl)methylidene]amino}-2-sulfophenyl)ethenyl]-3-sulfophenyl}-5-sulfoquinoline-7-carboximidateGenerator
8-Hydroxy-N-{4-[(e)-2-(4-{[hydroxy(8-hydroxy-5-sulphoquinolin-7-yl)methylidene]amino}-2-sulphophenyl)ethenyl]-3-sulphophenyl}-5-sulphoquinoline-7-carboximidateGenerator
8-Hydroxy-N-{4-[(e)-2-(4-{[hydroxy(8-hydroxy-5-sulphoquinolin-7-yl)methylidene]amino}-2-sulphophenyl)ethenyl]-3-sulphophenyl}-5-sulphoquinoline-7-carboximidic acidGenerator
Ubistatin aMeSH
Chemical FormulaC34H24N4O16S4
Average Molecular Mass872.820 g/mol
Monoisotopic Mass872.007 g/mol
CAS Registry Number759437-26-8
IUPAC Name8-hydroxy-N-{4-[(E)-2-(4-{[hydroxy(8-hydroxy-5-sulfoquinolin-7-yl)methylidene]amino}-2-sulfophenyl)ethenyl]-3-sulfophenyl}-5-sulfoquinoline-7-carboximidic acid
Traditional Name8-hydroxy-N-{4-[(E)-2-(4-{[hydroxy(8-hydroxy-5-sulfoquinolin-7-yl)methylidene]amino}-2-sulfophenyl)ethenyl]-3-sulfophenyl}-5-sulfoquinoline-7-carboximidic acid
SMILES[H]\C(=C(\[H])C1=C(C=C(C=C1)N=C(O)C1=CC(=C2C=CC=NC2=C1O)S(O)(=O)=O)S(O)(=O)=O)C1=C(C=C(C=C1)N=C(O)C1=CC(=C2C=CC=NC2=C1O)S(O)(=O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C34H24N4O16S4/c39-31-23(15-27(57(49,50)51)21-3-1-11-35-29(21)31)33(41)37-19-9-7-17(25(13-19)55(43,44)45)5-6-18-8-10-20(14-26(18)56(46,47)48)38-34(42)24-16-28(58(52,53)54)22-4-2-12-36-30(22)32(24)40/h1-16,39-40H,(H,37,41)(H,38,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b6-5+
InChI KeyNNHYHQPZMITHQP-AATRIKPKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboximidic acids and derivatives. Carboximidic acids and derivatives are compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassNot Available
Direct ParentCarboximidic acids and derivatives
Alternative Parents
Substituents
  • Organic alkali metal salt
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.027 g/LALOGPS
logP-1.1ALOGPS
logP5.68ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)-3.2ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area348.9 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity208.38 m³·mol⁻¹ChemAxon
Polarizability83.1 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000002390-c72f920f370fdb5615eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-0270012920-036018236d8d055346deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0222040900-8054c59480bf96a3401fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1000000290-e2710fff0e156185b3d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00e9-5050023970-7f56f3a73f8cbd826dd8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9060000010-1ae8b2137597d5928ff6Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID5468154
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available