General Information of the Compound
Compound ID
CP0416011
Compound Name
5,6-dihydroxy-3-methyl-1-benzofuran-2-carboxylic acid
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Structure
Formula
C10H8O5
Molecular Weight
208.169
Canonical SMILES
Cc1c(oc2cc(O)c(O)cc12)C(O)=O
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InChI
InChI=1S/C10H8O5/c1-4-5-2-6(11)7(12)3-8(5)15-9(4)10(13)14/h2-3,11-12H,1H3,(H,13,14)
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InChIKey
CPHQVYHVVKBTJH-UHFFFAOYSA-N
Physicochemical Property
logP
1.85062
Rotatable Bonds
1
Heavy Atom Count
15
Polar Areas
90.9
Hydrogen Bond Donor Count
3
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: 45093111
SID: 163505802
ChEMBL ID
CHEMBL2089226
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: PT03308, G-protein coupled receptor 35
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  1
1
EC50 = 16200 nM
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