General Information of the Compound
Compound ID
CP0478786
Compound Name
5,7-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one
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Structure
Formula
C15H12O5
Molecular Weight
272.256
Canonical SMILES
Oc1cc(O)c2C(=O)CC(Oc2c1)c1ccccc1O
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InChI
InChI=1S/C15H12O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-6,13,16-18H,7H2
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InChIKey
LSLXUDALHVEMQB-UHFFFAOYSA-N
CAS
120980-68-9
Physicochemical Property
logP
2.5099
Rotatable Bonds
1
Heavy Atom Count
20
Polar Areas
86.99
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
20

"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: 179999
SID: 56411721
ChEMBL ID
CHEMBL4278949
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS