General Information of the Compound
Compound ID
CP0068080
Compound Name
2-Adamantan-1-yl-6-(2-hydroxy-acetyl)-chromen-4-one
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Structure
Formula
C21H22O4
Molecular Weight
338.403
Canonical SMILES
OCC(=O)c1ccc2oc(cc(=O)c2c1)C12CC3CC(CC(C3)C1)C2
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InChI
InChI=1S/C21H22O4/c22-11-18(24)15-1-2-19-16(6-15)17(23)7-20(25-19)21-8-12-3-13(9-21)5-14(4-12)10-21/h1-2,6-7,12-14,22H,3-5,8-11H2
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InChIKey
KXXPMHOHUVPBCA-UHFFFAOYSA-N
Physicochemical Property
logP
3.4358
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
67.51
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 11473201
ChEMBL ID
CHEMBL188128
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: PT01689, Steryl-sulfatase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 > 530 nM
2 Ki = 3200 nM