General Information of the Compound
Compound ID
CP0270231
Compound Name
2-(3,4-Dihydroxy-phenyl)-5,7,8-trimethoxy-chromen-4-one
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Structure
Formula
C18H16O7
Molecular Weight
344.319
Canonical SMILES
COc1cc(OC)c2c(oc(cc2=O)-c2ccc(O)c(O)c2)c1OC
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InChI
InChI=1S/C18H16O7/c1-22-14-8-15(23-2)17(24-3)18-16(14)12(21)7-13(25-18)9-4-5-10(19)11(20)6-9/h4-8,19-20H,1-3H3
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InChIKey
ZBPNNDQNWJYZGC-UHFFFAOYSA-N
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: 44312329
ChEMBL ID
CHEMBL72807
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 = 430 nM
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