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Chemical structure of Echinulin

GC18222

Echinulin

Also known as (3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione

Echinulin is a diketopiperazine metabolite found in fungi that, when administered to rabbits, at a dose of 10 mg/kg, leads to liver and lung damage

ChemicalCAS1859-87-6MW461.6FormulaC29H39N3O2
CAS number
1859-87-6
Molecular weight
461.6
Formula
C29H39N3O2
Solubility
Soluble in DMSO
InChIKey
DIKMWTRJIZQJMY-CYFREDJKSA-N
Catalogue number
GC18222
Brand
GLPBIO
Computed properties PubChem CID 115252 · XLogP 7 · TPSA 74 Ų · H-bond donors 3
XLogP
7
TPSA
74 Ų
H-bond donors
3
H-bond acceptors
2
Rotatable bonds
8
Heavy atoms
34

SMILES C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C

Computed descriptors from PubChem (CID 115252), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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