General Information of the Compound
Compound ID
CP0185589
Compound Name
7-Hydroxy-3,4-dimethyl-chromen-2-one
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Structure
Formula
C11H10O3
Molecular Weight
190.198
Canonical SMILES
Cc1c(C)c(=O)oc2cc(O)ccc12
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InChI
InChI=1S/C11H10O3/c1-6-7(2)11(13)14-10-5-8(12)3-4-9(6)10/h3-5,12H,1-2H3
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InChIKey
QEEXKPYVMOIPKR-UHFFFAOYSA-N
Physicochemical Property
logP
2.11544
Rotatable Bonds
0
Heavy Atom Count
14
Polar Areas
50.44
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
14

"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: 5412990
SID: 16374104
ChEMBL ID
CHEMBL19240
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: PT03321, 17-beta-hydroxysteroid dehydrogenase type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 210 nM
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