| Common Name |
1-Hydroxy-3-methoxy-10-methylacridone
| Description |
1-Hydroxy-3-methoxy-10-methylacridone is found in herbs and spices. 1-Hydroxy-3-methoxy-10-methylacridone is an alkaloid from the roots Ruta graveolens (rue) 1-Hydroxy-3-methoxy-10-methylacridone belongs to the family of Acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29322 (1-Hydroxy-3-methoxy-10-methylacridone)
| Synonyms |
| Value |
Source |
1-Hydroxy-3-methoxy-10-methyl-9(10H)-acridinoneHMDB
1-Hydroxy-3-methoxy-10-methyl-9-acridanoneHMDB
1-Hydroxy-3-methoxy-N-methylacridoneHMDB
| Chemical Formlia |
C15H13NO3
| Average Molecliar Weight |
255.2686
| Monoisotopic Molecliar Weight |
255.089543287
| IUPAC Name |
1-hydroxy-3-methoxy-10-methyl-9,10-dihydroacridin-9-one
| Traditional Name |
1-hydroxy-3-methoxy-10-methylacridin-9-one
| CAS Registry Number |
13161-83-6
| SMILES |
COC1=CC2=C(C(O)=C1)C(=O)C1=CC=CC=C1N2C
| InChI Identifier |
InChI=1S/C15H13NO3/c1-16-11-6-4-3-5-10(11)15(18)14-12(16)7-9(19-2)8-13(14)17/h3-8,17H,1-2H3
| InChI Key |
OCUBFJMZYYIVBO-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organoheterocyclic compounds
| Sub Class |
Quinolines and derivatives
| Direct Parent |
Acridones
| Alternative Parents |
Hydroquinolones
Hydroquinolines
Anisoles
Alkyl aryl ethers
1-hydroxy-4-unsubstituted benzenoids
1-hydroxy-2-unsubstituted benzenoids
Pyridines and derivatives
Vinylogous amides
Vinylogous acids
Heteroaromatic compounds
Azacyclic compounds
Organopnictogen compounds
Organonitrogen compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
Acridone
Dihydroquinolone
Dihydroquinoline
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous acid
Vinylogous amide
Ether
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point174 – 176 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.38 mg/mLALOGPS
logP2.74ALOGPS
logP3.31ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)10.04ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.77 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.4 m3·mol-1ChemAxon
Polarizability26.75 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000383
| KNApSAcK ID |
C00024230
| Chemspider ID |
4526466
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29322
| Metagene Link |
HMDB29322
| METLIN ID |
Not Available
| PubChem Compound |
5377412
| PDB ID |
Not Available
| ChEBI ID |
725388
Product: Pymetrozine
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 18198343
