Neoacrimarine G (CHEM025128)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:09:30 UTC
Update Date2016-11-09 01:18:01 UTC
Accession NumberCHEM025128
Identification
Common NameNeoacrimarine G
ClassSmall Molecule
DescriptionNeoacrimarine G is found in citrus. Neoacrimarine G is an alkaloid from the roots of Citrus paradisi (grapefruit
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(+)-Neoacrimarine-gHMDB
Chemical FormulaC29H25NO8
Average Molecular Mass515.511 g/mol
Monoisotopic Mass515.158 g/mol
CAS Registry Number195057-37-5
IUPAC Name1-hydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-10-methyl-9,10-dihydroacridin-9-one
Traditional Name1-hydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-10-methylacridin-9-one
SMILESCOC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=CC=C1
InChI IdentifierInChI=1S/C29H25NO8/c1-29(2)28(34)27(23-19(38-29)10-8-14-9-11-21(32)37-26(14)23)36-20-7-5-6-16-24(20)30(3)17-12-15(35-4)13-18(31)22(17)25(16)33/h5-13,27-28,31,34H,1-4H3
InChI KeyMNOCITGIWBOSNH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility0.014 g/LALOGPS
logP3.93ALOGPS
logP4.49ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)10.03ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area114.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity138.15 m³·mol⁻¹ChemAxon
Polarizability51.68 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-000l-0090610000-1b40f47235745c44557dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-014i-1006019000-fc04f145782f63ad7886Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000490000-05d6258aeb63b57ac67aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ke-1010930000-b78206bae9cd61d86fc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-057i-0390200000-d78b82653aca3e134acbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0010490000-6bf974e7766a401b640bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-022c-1031930000-b8af0118bf9e38065425Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uk9-1190000000-22c80c38c8c7bad401d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000090000-bc0300cdff368f6a084cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0130960000-0cbd2b220cc3c8ed63c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03kc-0350900000-502cf67401bb8a999789Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000090000-928cf2595cb11ecbe433Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0021690000-f28cec02d31dcfa6792aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0hbi-1591510000-9140291a18798092cdc7Spectrum
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 IDHMDB0031135
FooDB IDFDB003146
Phenol Explorer IDNot Available
KNApSAcK IDC00024225
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013323
ChEBI IDNot Available
PubChem Compound ID131751141
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.