7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone (CHEM023253)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:55:49 UTC
Update Date2016-11-09 01:17:40 UTC
Accession NumberCHEM023253
Identification
Common Name7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone
ClassSmall Molecule
Description7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone is found in herbs and spices. 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone is from Alpinia officinarum (lesser galangal
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(+)-TylophorineHMDB
2,3,6,7-Tetramethoxyphenanthro(9,10:6,7')indolizidineHMDB
2,3,6,7-Tetramethoxyphenanthro[9,10:6',7']indolizidineHMDB
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone, 9ciHMDB
TylophorinHMDB
TylophorineHMDB
Tylophorine (8ci)HMDB
Chemical FormulaC21H26O4
Average Molecular Mass342.429 g/mol
Monoisotopic Mass342.183 g/mol
CAS Registry Number83161-95-9
IUPAC Name7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one
Traditional Name7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one
SMILESCOC(CCC1=CC(OC)=C(O)C=C1)CC(=O)CCC1=CC=CC=C1
InChI IdentifierInChI=1S/C21H26O4/c1-24-19(12-9-17-10-13-20(23)21(14-17)25-2)15-18(22)11-8-16-6-4-3-5-7-16/h3-7,10,13-14,19,23H,8-9,11-12,15H2,1-2H3
InChI KeyXYIISUAVSYEQLI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDiarylheptanoids
Sub ClassLinear diarylheptanoids
Direct ParentLinear diarylheptanoids
Alternative Parents
Substituents
  • Linear 1,7-diphenylheptane skeleton
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Ketone
  • Dialkyl ether
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.0051 g/LALOGPS
logP4.11ALOGPS
logP4.5ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)10.28ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity98.75 m³·mol⁻¹ChemAxon
Polarizability38.52 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5i-1920000000-df09303d9e2186d5e1adSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-009m-9837000000-6cf1fd5d3db0686a68b1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0319000000-e16fae94d47076b02d62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001l-1922000000-2146ca40a9d2ce4ec35eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bu9-3900000000-51b231f318e5e9bc7991Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0119000000-2bdbdf7919ff5dc72015Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-1946000000-38abe83a339e5f88c1c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-3940000000-88da8ecbfd89e52d3e8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1398000000-b36436d603e8d8a0cde3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-3962000000-c1f752461564f3154b33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-3920000000-28921a584e30f4b5ce5fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0109000000-c5f40e2f82b81a163971Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abd-0947000000-2a795246211015568c8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fgd-3971000000-b5b695a50cb40b355f0fSpectrum
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 IDHMDB0029525
FooDB IDFDB000665
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4477747
ChEBI ID66032
PubChem Compound ID5319454
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Lee YZ, Huang CW, Yang CW, Hsu HY, Kang IJ, Chao YS, Chen IS, Chang HY, Lee SJ: Isolation and biological activities of phenanthroindolizidine and septicine alkaloids from the Formosan Tylophora ovata. Planta Med. 2011 Nov;77(17):1932-8. doi: 10.1055/s-0030-1271199. Epub 2011 Jul 4.
2. Stoye A, Opatz T: Racemization-free synthesis of (S)-(+)-tylophorine from L-proline by radical cyclization. Org Lett. 2010 May 7;12(9):2140-1. doi: 10.1021/ol100652b.
3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.