General Information of the Compound
Compound ID
CP0270228
Compound Name
5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one
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Structure
Formula
C18H16O7
Molecular Weight
344.319
Canonical SMILES
COc1c(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c(OC)c1OC
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InChI
InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3
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InChIKey
SAMBWAJRKKEEOR-UHFFFAOYSA-N
CAS
16545-23-6
Physicochemical Property
logP
2.897
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
98.36
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 73207
SID: 15051129
ChEMBL ID
CHEMBL476121
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: PT00915, Peroxisome proliferator-activated receptor gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP Homo sapiens (Human)  1
1
IC50 = 5400 nM
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   LI
   LO
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