General Information of the Compound
Compound ID
CP0080746
Compound Name
(2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
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Structure
Formula
C15H12O5
Molecular Weight
272.256
Canonical SMILES
Oc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2O)cc1
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InChI
InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+
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InChIKey
YQHMWTPYORBCMF-ZZXKWVIFSA-N
CAS
73692-50-9
Physicochemical Property
logP
2.4051
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
97.99
Hydrogen Bond Donor Count
4
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: 5280960
SID: 14799338
ChEMBL ID
CHEMBL338066
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: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
IC50 = 100000 nM
   TI
   LI
   LO
   TS