grifolic acid   Click here for help

GtoPdb Ligand ID: 5588

Synonyms: ilicicolinic acid B
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 77.76
Molecular weight 372.23
XLogP 7
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(=CCc1c(O)cc(c(c1O)C(=O)O)C)CCC=C(CCC=C(C)C)C
Isomeric SMILES C/C(=C\Cc1c(O)cc(c(c1O)C(=O)O)C)/CC/C=C(/CCC=C(C)C)\C
InChI InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-20(24)14-18(5)21(22(19)25)23(26)27/h8,10,12,14,24-25H,6-7,9,11,13H2,1-5H3,(H,26,27)/b16-10+,17-12+
InChI Key QPIZDZGIXDKCRC-JTCWOHKRSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
Synonyms Click here for help
ilicicolinic acid B
Database Links Click here for help
CAS Registry No. 80557-12-6 (source: Scifinder)
ChEMBL Ligand CHEMBL513978
GtoPdb PubChem SID 178102223
PubChem CID 9976563
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Tocris
Grifolic acid
Cat. No. 4581