General Information of the Compound
Compound ID
CP0417782
Compound Name
7-hydroxy-4-(methoxymethyl)-2H-chromen-2-one
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Structure
Formula
C11H10O4
Molecular Weight
206.197
Canonical SMILES
COCc1cc(=O)oc2cc(O)ccc12
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InChI
InChI=1S/C11H10O4/c1-14-6-7-4-11(13)15-10-5-8(12)2-3-9(7)10/h2-5,12H,6H2,1H3
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InChIKey
PRVOZGKAZHXKMM-UHFFFAOYSA-N
Physicochemical Property
logP
1.645
Rotatable Bonds
2
Heavy Atom Count
15
Polar Areas
59.67
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
15

"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: 5393168
SID: 57576212
ChEMBL ID
CHEMBL592524
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 = 5000 nM
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