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Chemical structure of 3-Epiursolic Acid

GC35111

3-Epiursolic Acid

Also known as (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

3-Epiursolic Acid is a triterpenoid that can be isolated from Myrtaceae, acts as a competitive inhibitor of cathepsin L (IC50, 6·5 μM; Ki, 19·5 μM), with no obvious effect on cathepsin B

ChemicalCAS989-30-0MW456.7FormulaC30H48O3
CAS number
989-30-0
Molecular weight
456.7
Formula
C30H48O3
Solubility
Soluble in DMSO
InChIKey
WCGUUGGRBIKTOS-XHINXETDSA-N
Catalogue number
GC35111
Brand
GLPBIO
Computed properties PubChem CID 7163177 · XLogP 7.3 · TPSA 57.5 Ų · H-bond donors 2
XLogP
7.3
TPSA
57.5 Ų
H-bond donors
2
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
33

SMILES C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O

Computed descriptors from PubChem (CID 7163177), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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