General Information of the Compound
Compound ID
CP0490988
Compound Name
(6S,7R,8R,9S)-6-(4-chloro-3-(4-methoxybenzyl)phenyl)-2,5-dioxaspiro[3.5]nonane-7,8,9-triol
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Structure
Formula
C21H23ClO6
Molecular Weight
406.862
Canonical SMILES
COc1ccc(Cc2cc(ccc2Cl)[C@@H]2OC3(COC3)[C@@H](O)[C@H](O)[C@H]2O)cc1
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InChI
InChI=1S/C21H23ClO6/c1-26-15-5-2-12(3-6-15)8-14-9-13(4-7-16(14)22)19-17(23)18(24)20(25)21(28-19)10-27-11-21/h2-7,9,17-20,23-25H,8,10-11H2,1H3/t17-,18-,19+,20+/m1/s1
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InChIKey
FKQCCUQJDVKGGV-ZRNYENFQSA-N
Physicochemical Property
logP
1.8624
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
88.38
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
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: 46206833
SID: 96061054
ChEMBL ID
CHEMBL1090414
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: PT03804, Sodium/glucose cotransporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 > 9600 nM
   TI
   LI
   LO
   TS
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 = 23 nM
   TI
   LI
   LO
   TS