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Tofogliflozin - 97%, high purity , CAS No.903565-83-3, Inhibitor of Sodium/glucose cotransporter 1;Inhibitor of Sodium/glucose cotransporter 2
Basic Description
Synonyms
DTXSID90238097 | R-7201 | GTPL9395 | RO4998452 | RO-4998452 | AC-31468 | C6H18N3OP | NCGC00485920-01 | CSG 452 | deberza | compound 16d [PMID: 22889351] | NCGC00257160-01 | Tofogliflozin [INN] | A836961 | BDBM50396779 | Tofogliflozin anhydrous | UNII-5542
Specifications & Purity
Moligand™, ≥97%
Storage Temp
Room temperature
Shipped In
Normal
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of Sodium/glucose cotransporter 1;Inhibitor of Sodium/glucose cotransporter 2
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Isocoumarans
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Isocoumarans
Alternative Parents
Isobenzofurans Ketals Oxanes Monosaccharides Benzene and substituted derivatives Secondary alcohols Polyols Oxacyclic compounds Primary alcohols Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Isocoumaran - Isobenzofuran - Ketal - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Secondary alcohol - Acetal - Oxacycle - Polyol - Organic oxygen compound - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as isocoumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
INCHI
InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKey
VWVKUNOPTJGDOB-BDHVOXNPSA-N
Smiles
CCC1=CC=C(C=C1)CC2=CC3=C(COC34C(C(C(C(O4)CO)O)O)O)C=C2
Isomeric SMILES
CCC1=CC=C(C=C1)CC2=CC3=C(CO[C@@]34[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C2
PubChem CID
46908929
Molecular Weight
386.444
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
386.400 g/mol
XLogP3
1.500
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
4
Exact Mass
386.173 Da
Monoisotopic Mass
386.173 Da
Topological Polar Surface Area
99.400 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
521.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
5
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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