Malabaricone C (CHEM035997)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 07:08:42 UTC
Update Date2016-11-09 01:21:25 UTC
Accession NumberCHEM035997
Identification
Common NameMalabaricone C
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Malabaricone CMeSH
Chemical FormulaC21H26O5
Average Molecular Mass358.428 g/mol
Monoisotopic Mass358.178 g/mol
CAS Registry Number63335-25-1
IUPAC Name1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one
Traditional Namemalabaricone C
SMILESOC1=CC=CC(O)=C1C(=O)CCCCCCCCC1=CC(O)=C(O)C=C1
InChI IdentifierInChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
InChI KeyHCOZRFYGIFMIEX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Aryl alkyl ketone
  • Resorcinol
  • Catechol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.015 g/LALOGPS
logP4.15ALOGPS
logP6.56ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.38ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity101.31 m³·mol⁻¹ChemAxon
Polarizability40.2 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-000i-1920000000-b8592506af2248437650Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-001i-0092012000-0c22b43dd02d160f671aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0219000000-e51af4d04290eb642011Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0922000000-42c53ffcaea645650850Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-2900000000-4abf227b55b271a2038dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0209000000-0f6a0ead2336735f06fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0915000000-012d981777388454277bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4921000000-5f3698a77ed91a620153Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-7002cb51d7f42580da74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-1914000000-2b2d930703f4846b4e18Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-8920000000-098e4e80b4bf38bf80afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0639000000-d71a1b0cdf06248f5975Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1911000000-366ad04c286826c770abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1900000000-85e717dc79759f411d54Spectrum
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 IDHMDB0005798
FooDB IDFDB023771
Phenol Explorer IDNot Available
KNApSAcK IDC00037468
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID90651
ChEBI ID584521
PubChem Compound ID100313
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Hosoi S; Kiuchi F; Nakamura N; Imasho M; Ali M A; Sasaki Y; Tanaka E; Tsumamoto Y; Kondo K; Tsuda Y Synthesis and nematocidal activity of diarylnonanoids related to malabaricones. Chemical & pharmaceutical bulletin (1999), 47(1), 37-43.
2. Hosoi S; Kiuchi F; Nakamura N; Imasho M; Ali M A; Sasaki Y; Tanaka E; Tsumamoto Y; Kondo K; Tsuda Y Synthesis and nematocidal activity of diarylnonanoids related to malabaricones. Chemical & pharmaceutical bulletin (1999), 47(1), 37-43.
3. Orabi KY, Mossa JS, el-Feraly FS: Isolation and characterization of two antimicrobial agents from mace (Myristica fragrans). J Nat Prod. 1991 May-Jun;54(3):856-9.
4. Shinohara C, Mori S, Ando T, Tsuji T: Arg-gingipain inhibition and anti-bacterial activity selective for Porphyromonas gingivalis by malabaricone C. Biosci Biotechnol Biochem. 1999 Aug;63(8):1475-7.
5. Patro BS, Bauri AK, Mishra S, Chattopadhyay S: Antioxidant activity of Myristica malabarica extracts and their constituents. J Agric Food Chem. 2005 Aug 24;53(17):6912-8.