Torvanol A (CHEM032134)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:09:59 UTC
Update Date2016-11-09 01:19:24 UTC
Accession NumberCHEM032134
Identification
Common NameTorvanol A
ClassSmall Molecule
DescriptionTorvanol A is found in fruits. Torvanol A is a constituent of the fruit of Solanum torvum.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Sulfate-2'-hydroxy-6,3'-dimethoxy-5'-(2-propenoic acid)isoflavoneHMDB
(2E)-3-{4-hydroxy-3-methoxy-5-[6-methoxy-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-3-yl]phenyl}prop-2-enoateGenerator
(2E)-3-{4-hydroxy-3-methoxy-5-[6-methoxy-4-(sulphooxy)-3,4-dihydro-2H-1-benzopyran-3-yl]phenyl}prop-2-enoateGenerator
(2E)-3-{4-hydroxy-3-methoxy-5-[6-methoxy-4-(sulphooxy)-3,4-dihydro-2H-1-benzopyran-3-yl]phenyl}prop-2-enoic acidGenerator
Torvanol aMeSH
Chemical FormulaC20H20O10S
Average Molecular Mass452.432 g/mol
Monoisotopic Mass452.078 g/mol
CAS Registry NumberNot Available
IUPAC Name(2E)-3-{4-hydroxy-3-methoxy-5-[6-methoxy-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-3-yl]phenyl}prop-2-enoic acid
Traditional Name(2E)-3-{4-hydroxy-3-methoxy-5-[6-methoxy-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-3-yl]phenyl}prop-2-enoic acid
SMILESCOC1=CC2=C(OCC(C2OS(O)(=O)=O)C2=C(O)C(OC)=CC(\C=C\C(O)=O)=C2)C=C1
InChI IdentifierInChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/b6-3+
InChI KeyXKGLTSPFQHSIDD-ZZXKWVIFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 6-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C6 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassO-methylated isoflavonoids
Direct Parent6-O-methylated isoflavonoids
Alternative Parents
Substituents
  • 3p-methoxyisoflavonoid-skeleton
  • 6-methoxyisoflavonoid-skeleton
  • Hydroxyisoflavonoid
  • Isoflavanol
  • Isoflavan
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Cinnamic acid
  • Hydroxycinnamic acid
  • Hydroxycinnamic acid or derivatives
  • Methoxyphenol
  • 1-benzopyran
  • Benzopyran
  • Chromane
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Styrene
  • Alkyl aryl ether
  • Phenol
  • Sulfate-ester
  • Alkyl sulfate
  • Sulfuric acid ester
  • Benzenoid
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic sulfuric acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • 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 Solubility0.3 g/LALOGPS
logP0.71ALOGPS
logP2.21ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area148.82 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity108.32 m³·mol⁻¹ChemAxon
Polarizability43.44 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abi-3027900000-baf45560c65975951c12Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-001r-3003290000-f34674c633daafd43c66Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0032900000-27242b6806ac9814dc41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1289600000-cf272207a7973c01be65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053s-2972000000-5c8cb6f82407dc55bd65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0011900000-2a140fa1fc4cf0c2b2c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abc-0349400000-36c4587d222bc11038adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-055f-4905100000-1c053ba47c661f6df5c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0001900000-0e067ff09b04caacd194Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0009300000-29f537d22516fb434cb2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1019100000-72be5ece49a101b4cc40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0001900000-bc60c5bf0f4ab6e7b8b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0209200000-f61bb6650ff689b75f0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-0209100000-f512a90e7a2ec6b335f6Spectrum
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 IDHMDB0038789
FooDB IDFDB018213
Phenol Explorer IDNot Available
KNApSAcK IDC00019212
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4479588
ChEBI IDNot Available
PubChem Compound ID5321987
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.