oleocanthal   Click here for help

GtoPdb Ligand ID: 6308

Synonyms: (-)-oleocanthal
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 80.67
Molecular weight 304.13
XLogP 1.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=CCC(C(=CC)C=O)CC(=O)OCCc1ccc(cc1)O
Isomeric SMILES O=CC[C@H](/C(=C\C)/C=O)CC(=O)OCCc1ccc(cc1)O
InChI InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2-/t15-/m0/s1
InChI Key VPOVFCBNUOUZGG-VAKDEWRISA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
Synonyms Click here for help
(-)-oleocanthal
Database Links Click here for help
CAS Registry No. 289030-99-5 (source: SciFinder)
ChEMBL Ligand CHEMBL2172394
GtoPdb PubChem SID 178102927
PubChem CID 11652416
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Wikipedia Oleocanthal