General Information of the Compound
Compound ID
CP0530537
Compound Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol
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Structure
Formula
C21H26O6S
Molecular Weight
406.5
Canonical SMILES
Cc1sc(cc1Cc1ccc(OCC=C)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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InChI
InChI=1S/C21H26O6S/c1-3-8-26-15-6-4-13(5-7-15)9-14-10-17(28-12(14)2)21-20(25)19(24)18(23)16(11-22)27-21/h3-7,10,16,18-25H,1,8-9,11H2,2H3/t16-,18-,19+,20-,21+/m1/s1
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InChIKey
VEWXOYYSRUHCPZ-RQXATKFSSA-N
Physicochemical Property
logP
1.72702
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
99.38
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
28

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 56683663
SID: 135628085
ChEMBL ID
CHEMBL1829079
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02415, Sodium/glucose cotransporter 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 27.5 nM
   TI
   LI
   LO
   TS