| Common Name |
Bufotenine O-glucoside
| Description |
Bufotenine O-glucoside is found in citrus. Bufotenine O-glucoside is an alkaloid from the leaves of Citrus unshiu (satsuma mandarin) Bufotenine O-glucoside belongs to the family of Alkaloids and Derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, slifur and more rarely other elements such as chlorine, bromine, and phosphorus[1]. (Reference: [1]Alkaloid: http://en.wikipedia.org/wiki/Alkaloid).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29564 (Bufotenine O-glucoside)
| Synonyms |
Not Available
| Chemical Formlia |
C18H26N2O6
| Average Molecliar Weight |
366.4088
| Monoisotopic Molecliar Weight |
366.179086574
| IUPAC Name |
2-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
| Traditional Name |
2-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
| CAS Registry Number |
64656-15-1
| SMILES |
CN(C)CCC1=CNC2=C1C=C(OC1OC(CO)C(O)C(O)C1O)C=C2
| InChI Identifier |
InChI=1S/C18H26N2O6/c1-20(2)6-5-10-8-19-13-4-3-11(7-12(10)13)25-18-17(24)16(23)15(22)14(9-21)26-18/h3-4,7-8,14-19,21-24H,5-6,9H2,1-2H3
| InChI Key |
GNUFCIHWKPAEBF-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic oxygen compounds
| Sub Class |
Organooxygen compounds
| Direct Parent |
Phenolic glycosides
| Alternative Parents |
Tryptamines and derivatives
Hexoses
O-glycosyl compounds
3-alkylindoles
Alkaloids and derivatives
Aralkylamines
Substituted pyrroles
Oxanes
Benzenoids
Heteroaromatic compounds
Trialkylamines
Secondary alcohols
Acetals
Polyols
Oxacyclic compounds
Azacyclic compounds
Primary alcohols
Organopnictogen compounds
Hydrocarbon derivatives
| Substituents |
Phenolic glycoside
Hexose monosaccharide
Tryptamine
O-glycosyl compound
3-alkylindole
Indole
Indole or derivatives
Alkaloid or derivatives
Aralkylamine
Monosaccharide
Oxane
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Organoheterocyclic compound
Azacycle
Polyol
Oxacycle
Acetal
Amine
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Alcohol
Primary 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility11.1 mg/mLALOGPS
logP0.37ALOGPS
logP-0.27ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)9.58ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.41 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity94.57 m3·mol-1ChemAxon
Polarizability38.46 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 |
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 |
FDB000719
| 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 |
HMDB29564
| Metagene Link |
HMDB29564
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: SKF-96365 (hydrochloride)
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: 21636279
