Efrotomycin (CHEM043987)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:31:15 UTC
Update Date2016-11-09 01:23:01 UTC
Accession NumberCHEM043987
Identification
Common NameEfrotomycin
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[2,3-Dihydroxy-4-({3-hydroxy-5-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-5,5-dimethyl-6-[(1E,3E)-penta-1,3-dien-1-yl]oxan-2-yl]-N-[(2E,4E)-7-{3,4-dihydroxy-5-[(1E,3E)-7-(2-hydroxy-1-methyl-4-oxo-1,4-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]butanimidateGenerator
Chemical FormulaC59H88N2O20
Average Molecular Mass1145.347 g/mol
Monoisotopic Mass1144.593 g/mol
CAS Registry Number56592-32-6
IUPAC Name2-[2,3-dihydroxy-4-({3-hydroxy-5-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-5,5-dimethyl-6-[(1E,3E)-penta-1,3-dien-1-yl]oxan-2-yl]-N-[(2E,4E)-7-{3,4-dihydroxy-5-[(1E,3E,5E)-7-(2-hydroxy-1-methyl-4-oxo-1,4-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]butanimidic acid
Traditional Name2-[2,3-dihydroxy-4-({3-hydroxy-5-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-5,5-dimethyl-6-[(1E,3E)-penta-1,3-dien-1-yl]oxan-2-yl]-N-[(2E,4E)-7-{3,4-dihydroxy-5-[(1E,3E,5E)-7-(2-hydroxy-1-methyl-4-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]butanimidic acid
SMILES[H]\C(C)=C(\[H])/C(/[H])=C(\[H])C1OC(O)(C(CC)C(O)=NC\C([H])=C(/[H])\C(\[H])=C(/C)C(OC)C(C)C2OC(\C([H])=C(/[H])\C(\[H])=C(/[H])C([H])=C(C)C(=O)C3=C(O)N(C)C=CC3=O)C(O)C2O)C(O)C(OC2OC(C)C(OC3OC(C)C(OC)C(O)C3OC)C(OC)C2O)C1(C)C
InChI IdentifierInChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,64-68,70-71H,16,29H2,1-14H3,(H,60,69)/b17-15+,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+
InChI KeyUKJUBQQKUQHKQI-OUYMVFBDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Disaccharide
  • C-glycosyl compound
  • Aryl ketone
  • Hydroxypyridine
  • Dihydropyridine
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Pyridine
  • Oxane
  • Hydropyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Tetrahydrofuran
  • Enone
  • Acryloyl-group
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Hemiacetal
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Ether
  • Dialkyl ether
  • Carboximidic acid derivative
  • Carboximidic acid
  • Acetal
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.017 g/LALOGPS
logP5.01ALOGPS
logP5.75ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)5.3ChemAxon
pKa (Strongest Basic)2.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area303.88 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity313.65 m³·mol⁻¹ChemAxon
Polarizability124.53 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-004i-5900100112-344c5968731b76c45598Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-5920521153-f2312dabcd7c7ce4b4f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-9300100000-935054fc9e0406fd2e55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xr-0912140000-5112cc6620fdd03f57edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900010121-62330eeb8e252ccdc7a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05dl-2915010030-f65dd4f5db332c145ea3Spectrum
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 ID6436033
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available