| Common Name |
Gravacridonediol glucoside
| Description |
Gravacridonediol glucoside is found in herbs and spices. Gravacridonediol glucoside is an alkaloid from Ruta graveolens (rue) Gravacridonediol glucoside belongs to the family of Acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29328 (Gravacridonediol glucoside)
| Synonyms |
Not Available
| Chemical Formlia |
C25H29NO10
| Average Molecliar Weight |
503.4985
| Monoisotopic Molecliar Weight |
503.179146153
| IUPAC Name |
5-hydroxy-2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one
| Traditional Name |
5-hydroxy-2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-11-methyl-1H,2H-furo[2,3-c]acridin-6-one
| CAS Registry Number |
59086-97-4
| SMILES |
CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O)C=C2O
| InChI Identifier |
InChI=1S/C25H29NO10/c1-25(33,10-34-24-23(32)22(31)21(30)16(9-27)36-24)17-7-12-15(35-17)8-14(28)18-19(12)26(2)13-6-4-3-5-11(13)20(18)29/h3-6,8,16-17,21-24,27-28,30-33H,7,9-10H2,1-2H3
| InChI Key |
JWQLKRFRUYIERF-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 |
Hexoses
O-glycosyl compounds
Hydroquinolones
Hydroquinolines
Coumarans
1-hydroxy-2-unsubstituted benzenoids
Alkyl aryl ethers
Pyridines and derivatives
Oxanes
Vinylogous amides
Vinylogous acids
Tertiary alcohols
Heteroaromatic compounds
Secondary alcohols
Acetals
Polyols
Azacyclic compounds
Oxacyclic compounds
Primary alcohols
Organopnictogen compounds
Organonitrogen compounds
Hydrocarbon derivatives
Organic oxides
| Substituents |
Acridone
Hexose monosaccharide
O-glycosyl compound
Dihydroquinolone
Glycosyl compound
Dihydroquinoline
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Oxane
Monosaccharide
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Acetal
Ether
Oxacycle
Azacycle
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Primary alcohol
Organonitrogen compound
Organooxygen 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.7 mg/mLALOGPS
logP0.14ALOGPS
logP0.6ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)10.27ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area169.38 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity124.69 m3·mol-1ChemAxon
Polarizability51.42 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
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 |
FDB000389
| KNApSAcK ID |
C00024262
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29328
| Metagene Link |
HMDB29328
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: trans-ACPD
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: 8564196