Teniposide o-quinone derivative (CHEM022736)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:50:09 UTC
Update Date2016-11-09 01:17:34 UTC
Accession NumberCHEM022736
Identification
Common NameTeniposide o-quinone derivative
ClassSmall Molecule
Description
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC31H28O13S
Average Molecular Mass640.611 g/mol
Monoisotopic Mass640.125 g/mol
CAS Registry NumberNot Available
IUPAC Name5-[(10R,11R,15R,16S)-16-{[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(thiophen-2-yl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-12-oxo-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-10-yl]-3-methoxycyclohexa-3,5-diene-1,2-dione
Traditional Name5-[(10R,11R,15R,16S)-16-{[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(thiophen-2-yl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-12-oxo-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-10-yl]-3-methoxycyclohexa-3,5-diene-1,2-dione
SMILES[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(=O)C(=O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])COC(O[C@@]2([H])[C@H](O)[C@H]1O)C1=CC=CS1
InChI IdentifierInChI=1S/C31H28O13S/c1-37-19-6-12(5-16(32)24(19)33)22-13-7-17-18(41-11-40-17)8-14(13)27(15-9-38-29(36)23(15)22)43-31-26(35)25(34)28-20(42-31)10-39-30(44-28)21-3-2-4-45-21/h2-8,15,20,22-23,25-28,30-31,34-35H,9-11H2,1H3/t15-,20+,22+,23-,25+,26+,27+,28+,30?,31-/m0/s1
InChI KeySUZOUIWTKWTHGX-LRXLMJOTSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as furanonaphthodioxoles. These are aromatic heterocyclic compounds containing a 1,3-dioxole ring linearly fused to the a naphthofuran.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthofurans
Sub ClassFuranonaphthodioxoles
Direct ParentFuranonaphthodioxoles
Alternative Parents
Substituents
  • Linear furanonaphthodioxole
  • Pyranodioxin
  • Tetralin
  • Benzodioxole
  • O-benzoquinone
  • Quinone
  • Monosaccharide
  • Gamma butyrolactone
  • Oxane
  • Meta-dioxane
  • Benzenoid
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Thiophene
  • Secondary alcohol
  • 1,2-diol
  • Lactone
  • Carboxylic acid ester
  • Cyclic ketone
  • Ketone
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.054 g/LALOGPS
logP1.78ALOGPS
logP2.08ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.27ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area165.51 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity151.78 m³·mol⁻¹ChemAxon
Polarizability61.7 ųChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-3662195000-f26109d4234fe873698bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ku-0009004000-a93b98e0254a0825eecfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-0009000000-e66e4836136ecb1ad78cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-2029000000-be7bfc1c2ee715a19b47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-0518019000-132d568e51a390a8ee11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-1309121000-d11f5362a0a21b526fcaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o0-3009000000-e69e5c00d9527fb6dc47Spectrum
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 IDHMDB0061337
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 ID13729377
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available