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Chemical structure of Withangulatin A

GC76243

Withangulatin A

Also known as [(1S,2R,6S,7R,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate

Withangulatin A is a selective cyclooxygenase-2 (COX-2) inhibitor

ChemicalCAS120824-03-5MW526.62FormulaC30H38O8
CAS number
120824-03-5
Molecular weight
526.62
Formula
C30H38O8
Solubility
DMSO： 3 mg/mL (5·70 mM; Need ultrasonic and warming)
InChIKey
PLPXOWZTDPJPHC-ISIACCJKSA-N
Catalogue number
GC76243
Brand
GLPBIO
Computed properties PubChem CID 147647 · XLogP 1.8 · TPSA 123 Ų · H-bond donors 2
XLogP
1.8
TPSA
123 Ų
H-bond donors
2
H-bond acceptors
8
Rotatable bonds
4
Heavy atoms
38

SMILES CC1=C(C(=O)O[C@H](C1)[C@@H](C)C2=C[C@@H]([C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)OC(=O)C)C

Computed descriptors from PubChem (CID 147647), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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