General Information of the Compound
Compound ID
CP0448261
Compound Name
7,8-Bis-benzyloxy-6-hydroxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
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Structure
Formula
C26H30O7S
Molecular Weight
486.586
Canonical SMILES
CCOC(=O)C1=C(C)OC2OC(CO)C(OCc3ccccc3)C(OCc3ccccc3)C2S1
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InChI
InChI=1S/C26H30O7S/c1-3-29-25(28)23-17(2)32-26-24(34-23)22(31-16-19-12-8-5-9-13-19)21(20(14-27)33-26)30-15-18-10-6-4-7-11-18/h4-13,20-22,24,26-27H,3,14-16H2,1-2H3
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InChIKey
LGJGDAXEUBOXEJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.801
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
83.45
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
34

"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: 44312485
ChEMBL ID
CHEMBL73540
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: PT01290, Substance-K receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 4000 nM
   TI
   LI
   LO
   TS