| Common Name |
Gravacridonediol
| Description |
Gravacridonediol is found in herbs and spices. Gravacridonediol is an alkaloid from the root tissue clitures of Ruta graveolens (rue) Gravacridonediol 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 HMDB29326 (Gravacridonediol)
| Synonyms |
| Value |
Source |
2-(1,2-Dihydroxy-1-methylethyl)-1,11-dihydro-5-hydroxy-11-methylfuro[2,3-c]acridin-6(2H)-oneHMDB
| Chemical Formlia |
C19H19NO5
| Average Molecliar Weight |
341.3579
| Monoisotopic Molecliar Weight |
341.126322723
| IUPAC Name |
2-(1,2-dihydroxypropan-2-yl)-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one
| Traditional Name |
2-(1,2-dihydroxypropan-2-yl)-5-hydroxy-11-methyl-1H,2H-furo[2,3-c]acridin-6-one
| CAS Registry Number |
37551-75-0
| SMILES |
CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(C)(O)CO)C=C2O
| InChI Identifier |
InChI=1S/C19H19NO5/c1-19(24,9-21)15-7-11-14(25-15)8-13(22)16-17(11)20(2)12-6-4-3-5-10(12)18(16)23/h3-6,8,15,21-22,24H,7,9H2,1-2H3
| InChI Key |
RQAGSTDFTGSIGB-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
1,2-diols
Oxacyclic compounds
Azacyclic compounds
Hydrocarbon derivatives
Organic oxides
Organonitrogen compounds
Organopnictogen compounds
Primary alcohols
| Substituents |
Acridone
Dihydroquinolone
Dihydroquinoline
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyridine
Benzenoid
Vinylogous amide
Vinylogous acid
Heteroaromatic compound
Tertiary alcohol
1,2-diol
Oxacycle
Azacycle
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Primary alcohol
Organic oxygen compound
Alcohol
Organic nitrogen 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 |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point246 – 250 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.54 mg/mLALOGPS
logP1.8ALOGPS
logP2.37ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)10.28ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.23 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity92.28 m3·mol-1ChemAxon
Polarizability35.96 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 |
FDB000387
| KNApSAcK ID |
Not Available
| Chemspider ID |
4476568
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29326
| Metagene Link |
HMDB29326
| METLIN ID |
Not Available
| PubChem Compound |
5317836
| PDB ID |
Not Available
| ChEBI ID |
656299
Product: PSI-697
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: 8176710
