Acrimarine H (CHEM031951)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:02:18 UTC
Update Date2016-11-09 01:19:22 UTC
Accession NumberCHEM031951
Identification
Common NameAcrimarine H
ClassSmall Molecule
DescriptionAcrimarine H is found in citrus. Acrimarine H is an alkaloid from roots of Citrus species.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC30H27NO7
Average Molecular Mass513.538 g/mol
Monoisotopic Mass513.179 g/mol
CAS Registry Number132185-44-5
IUPAC Name1,5-dihydroxy-3-methoxy-2-[1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methylbut-2-en-1-yl]-10-methyl-9,10-dihydroacridin-9-one
Traditional Name1,5-dihydroxy-3-methoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-en-1-yl]-10-methylacridin-9-one
SMILESCOC1=CC2=C(C=CC(=O)O2)C=C1C(C=C(C)C)C1=C(O)C2=C(C=C1OC)N(C)C1=C(C=CC=C1O)C2=O
InChI IdentifierInChI=1S/C30H27NO7/c1-15(2)11-19(18-12-16-9-10-25(33)38-22(16)14-23(18)36-4)26-24(37-5)13-20-27(30(26)35)29(34)17-7-6-8-21(32)28(17)31(20)3/h6-14,19,32,35H,1-5H3
InChI KeyLUTVFOXEXBZKQE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassBenzoquinolines
Direct ParentAcridones
Alternative Parents
Substituents
  • Acridone
  • Coumarin
  • Dihydroquinolone
  • 8-hydroxyquinoline
  • Benzopyran
  • Dihydroquinoline
  • 1-benzopyran
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Pyran
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Vinylogous acid
  • Lactone
  • Azacycle
  • Oxacycle
  • Ether
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • 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 Solubility0.0032 g/LALOGPS
logP4.91ALOGPS
logP5.81ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)9.08ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area105.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity145.22 m³·mol⁻¹ChemAxon
Polarizability54.4 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-001d-1011900000-e839175325a4fd90e454Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0006-1010119000-750db9a50ffd8bb17a0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0010490000-3a66be1eab717bb7e86cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0011940000-32f7f13a72bc045d0193Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-0020900000-b4a17cb9bbf5f82d3a1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000290000-68ee79832474e1fb89e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03k9-0250950000-97e8bec2c2deeba7e2e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00us-1950800000-7edc9920f403d55d5ba6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0221090000-c916af325d0a33e4a3e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0390620000-e4f5acd77482646db875Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ej-0490800000-d3454c35961d01774374Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000090000-d99c863fb45ff818592fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0236890000-e375dc0adf394053b99fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fr-0690640000-90882dc3d51b20610904Spectrum
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 IDHMDB0038599
FooDB IDFDB017990
Phenol Explorer IDNot Available
KNApSAcK IDC00052184
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10395150
ChEBI ID142252
PubChem Compound ID14702537
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.