| Common Name |
Gravacridonetriol glucoside
| Description |
Gravacridonetriol glucoside is found in herbs and spices. Gravacridonetriol glucoside is an alkaloid from Ruta graveolens (rue) Gravacridonetriol 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 HMDB29331 (Gravacridonetriol glucoside)
| Synonyms |
Not Available
| Chemical Formlia |
C25H29NO11
| Average Molecliar Weight |
519.4979
| Monoisotopic Molecliar Weight |
519.174060775
| IUPAC Name |
2-(1,2-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one
| Traditional Name |
2-(1,2-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-5-hydroxy-11-methyl-1H,2H-furo[2,3-c]acridin-6-one
| CAS Registry Number |
59086-96-3
| SMILES |
CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(O)(CO)COC1OC(CO)C(O)C(O)C1O)C=C2O
| InChI Identifier |
InChI=1S/C25H29NO11/c1-26-13-5-3-2-4-11(13)20(30)18-14(29)7-15-12(19(18)26)6-17(36-15)25(34,9-28)10-35-24-23(33)22(32)21(31)16(8-27)37-24/h2-5,7,16-17,21-24,27-29,31-34H,6,8-10H2,1H3
| InChI Key |
BFVREXFWNFMMSF-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as glycosylglycerols. These are glycerolipids structurally characterized by the presence of one or more sugar residues attached to glycerol via a glycosidic linkage.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Lipids and lipid-like moleclies
| Sub Class |
Glycerolipids
| Direct Parent |
Glycosylglycerols
| Alternative Parents |
Acridones
Hexoses
Hydroquinolones
O-glycosyl compounds
Hydroquinolines
Coumarans
Alkyl aryl ethers
1-hydroxy-2-unsubstituted benzenoids
Pyridines and derivatives
Oxanes
Heteroaromatic compounds
Vinylogous amides
Tertiary alcohols
Vinylogous acids
Secondary alcohols
Oxacyclic compounds
Acetals
Azacyclic compounds
Polyols
Hydrocarbon derivatives
Organic oxides
Organonitrogen compounds
Organopnictogen compounds
Primary alcohols
| Substituents |
Glycosylglycerol
Acridone
Acridine
Benzoquinoline
Hexose monosaccharide
O-glycosyl compound
Dihydroquinolone
Glycosyl compound
Quinoline
Dihydroquinoline
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Oxane
Benzenoid
Pyridine
Monosaccharide
Vinylogous amide
Vinylogous acid
Tertiary alcohol
Heteroaromatic compound
Secondary alcohol
Acetal
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Alcohol
Organopnictogen compound
Primary alcohol
Organooxygen compound
Organonitrogen 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 Solubility2.88 mg/mLALOGPS
logP-0.73ALOGPS
logP-0.45ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)10.27ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area189.61 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity126.23 m3·mol-1ChemAxon
Polarizability52.6 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 |
FDB000392
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29331
| Metagene Link |
HMDB29331
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Endoxifen (E-isomer)
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: 17626908
