7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone (CHEM029170)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:58:50 UTC
Update Date2016-11-09 01:18:50 UTC
Accession NumberCHEM029170
Identification
Common Name7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone
ClassSmall Molecule
Description7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone is found in nuts. 7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone is isolated from infected trunks of Pachira aquatica (Malabar chestnut).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
15-Nor-2-O-methylisohemigossypoloneHMDB
7-H-5-IPM-NMeSH
7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinoneMeSH
Chemical FormulaC15H16O4
Average Molecular Mass260.285 g/mol
Monoisotopic Mass260.105 g/mol
CAS Registry Number253609-43-7
IUPAC Name7-hydroxy-2-methoxy-3-methyl-5-(propan-2-yl)-1,4-dihydronaphthalene-1,4-dione
Traditional Name7-hydroxy-5-isopropyl-2-methoxy-3-methylnaphthalene-1,4-dione
SMILESCOC1=C(C)C(=O)C2=C(C=C(O)C=C2C1=O)C(C)C
InChI IdentifierInChI=1S/C15H16O4/c1-7(2)10-5-9(16)6-11-12(10)13(17)8(3)15(19-4)14(11)18/h5-7,16H,1-4H3
InChI KeyGMQGRIMALOVAPW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthoquinones
Direct ParentNaphthoquinones
Alternative Parents
Substituents
  • Naphthoquinone
  • Aryl ketone
  • Quinone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Vinylogous ester
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.14 g/LALOGPS
logP3.08ALOGPS
logP2.43ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)7.31ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity73.43 m³·mol⁻¹ChemAxon
Polarizability27.59 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, Positivesplash10-02aj-0390000000-87b45bd0c99bfaa8faf8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-01bi-3197000000-5896fc3de9b838ebe8c0Spectrum
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, Positivesplash10-03di-0090000000-d36394a4ff6c9f1d0321Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3590000000-520252442a171c8fbed7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-2920000000-4eb1d5a5d2ccf0d6af25Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-0145f91d8952b7b54fa6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-3a695d0cb5595bab271fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q3-3890000000-b14d5def4b51d4bad85eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-07597ad49430bb51c246Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-0e59212d55925b27c15cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0i10-3790000000-6b0b084bb375d898a098Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-3a72f988fa1ed5d11d03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0190000000-e26831c2eaf41db1893cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bti-5890000000-940a74062d73f134988fSpectrum
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 IDHMDB0035254
FooDB IDFDB013914
Phenol Explorer IDNot Available
KNApSAcK IDC00057287
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21377155
ChEBI ID174420
PubChem Compound ID86205980
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.