| Common Name |
Gravacridonediol methyl ether
| Description |
Gravacridonediol methyl ether is found in herbs and spices. Gravacridonediol methyl ether is an alkaloid from the root of Ruta graveolens (rue) Gravacridonediol methyl ether 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 HMDB29327 (Gravacridonediol methyl ether)
| Synonyms |
Not Available
| Chemical Formlia |
C20H21NO5
| Average Molecliar Weight |
355.3844
| Monoisotopic Molecliar Weight |
355.141972787
| IUPAC Name |
5-hydroxy-2-(2-hydroxy-1-methoxypropan-2-yl)-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one
| Traditional Name |
5-hydroxy-2-(2-hydroxy-1-methoxypropan-2-yl)-11-methyl-1H,2H-furo[2,3-c]acridin-6-one
| CAS Registry Number |
37551-76-1
| SMILES |
COCC(C)(O)C1CC2=C(O1)C=C(O)C1=C2N(C)C2=C(C=CC=C2)C1=O
| InChI Identifier |
InChI=1S/C20H21NO5/c1-20(24,10-25-3)16-8-12-15(26-16)9-14(22)17-18(12)21(2)13-7-5-4-6-11(13)19(17)23/h4-7,9,16,22,24H,8,10H2,1-3H3
| InChI Key |
YYTVGIBSAJVHGD-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
Coumarans
1-hydroxy-2-unsubstituted benzenoids
Alkyl aryl ethers
Pyridines and derivatives
Vinylogous amides
Vinylogous acids
Tertiary alcohols
Heteroaromatic compounds
Oxacyclic compounds
Azacyclic compounds
Dialkyl ethers
Organonitrogen compounds
Organopnictogen compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
Acridone
Dihydroquinolone
Dihydroquinoline
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyridine
Benzenoid
Vinylogous amide
Vinylogous acid
Heteroaromatic compound
Tertiary alcohol
Oxacycle
Azacycle
Dialkyl ether
Ether
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Alcohol
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 |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point219 – 221 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.3 mg/mLALOGPS
logP2.28ALOGPS
logP3.01ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)10.28ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.23 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity97.03 m3·mol-1ChemAxon
Polarizability38.02 Å3ChemAxon
Number of Rings4ChemAxon
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 |
Cytoplasm
Extracellliar
| 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 |
FDB000388
| KNApSAcK ID |
Not Available
| Chemspider ID |
4476569
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29327
| Metagene Link |
HMDB29327
| METLIN ID |
Not Available
| PubChem Compound |
5317837
| PDB ID |
Not Available
| ChEBI ID |
659786
Product: SCD inhibitor 1
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: 9225295
