illudalic acid   

GtoPdb Ligand ID: 8770

Compound class: Synthetic organic
Comment: Illudalic acid selectively inhibits protein tyrosine phosphatase RTP Type F (LAR; PTPRF) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 83.83
Molecular weight 276.1
XLogP 2.78
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=Cc1c(O)c2CC(Cc2c2c1CC(O)OC2=O)(C)C
Isomeric SMILES O=Cc1c(O)c2CC(Cc2c2c1CC(O)OC2=O)(C)C
InChI InChI=1S/C15H16O5/c1-15(2)4-8-9(5-15)13(18)10(6-16)7-3-11(17)20-14(19)12(7)8/h6,11,17-18H,3-5H2,1-2H3
InChI Key BDEDPKFUFGCVCJ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3,6-dihydroxy-8,8-dimethyl-1-oxo-3,4,7,9-tetrahydrocyclopenta[h]isochromene-5-carbaldehyde
Database Links
ChEMBL Ligand CHEMBL506661
GtoPdb PubChem SID 252827428
PubChem CID 3653077
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