Acrimarine N (CHEM033933)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:32:26 UTC
Update Date2016-11-09 01:21:02 UTC
Accession NumberCHEM033933
Identification
Common NameAcrimarine N
ClassSmall Molecule
DescriptionAcrimarine N is found in citrus. Acrimarine N is an alkaloid from roots of Yalaha [several hybrid seedlings resulting from a cross of Duncan grapefruit (Citrus paradisi) x Dancy tangerine (Citrus tangerina)].
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC32H31NO8
Average Molecular Mass557.590 g/mol
Monoisotopic Mass557.205 g/mol
CAS Registry NumberNot Available
IUPAC Name1-hydroxy-3,5,6-trimethoxy-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-hydroxy-3,5,6-trimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-en-1-yl]-10-methylacridin-9-one
SMILESCOC1=C(OC)C2=C(C=C1)C(=O)C1=C(O)C(C(C=C(C)C)C3=C(OC)C=C4OC(=O)C=CC4=C3)=C(OC)C=C1N2C
InChI IdentifierInChI=1S/C32H31NO8/c1-16(2)12-20(19-13-17-8-11-26(34)41-23(17)15-24(19)38-5)27-25(39-6)14-21-28(31(27)36)30(35)18-9-10-22(37-4)32(40-7)29(18)33(21)3/h8-15,20,36H,1-7H3
InChI KeyDRQKNTLMXYUGTO-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
  • Benzopyran
  • Dihydroquinoline
  • 1-benzopyran
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Vinylogous acid
  • Lactone
  • Azacycle
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • 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 Solubility0.0019 g/LALOGPS
logP4.58ALOGPS
logP5.8ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)9.79ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area103.76 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity156.17 m³·mol⁻¹ChemAxon
Polarizability59.53 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-1001090000-dada08bcb2e6cf1d9871Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0ir0-3020269000-a49d860763cbd4776a10Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("Acrimarine N,1TMS,#1" TMS) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-2801bb903a690056706cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6u-1000090000-ffe52249678a0151ddb0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01tc-1011190000-6f7e00bfda1de9b51885Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000090000-89aba0fd4a3663f2180aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08i0-0113090000-32c944b03112d8bac87cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-1321910000-eddedab0fdf0f3d852d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0014090000-f4fe0868fa48ceab89c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ce9-0009070000-01e12603520e03235c96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-0894120000-f6974a0bd1d48ded0ebbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0601090000-8864d7f0e536749a5d66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-069r-0213090000-bd2ea4171716a4def4c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00c1-0509450000-5d6770186499e2d4f293Spectrum
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 IDHMDB0040791
FooDB IDFDB020607
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35015027
ChEBI ID171887
PubChem Compound ID131752938
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.