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Chemical structure of Chebulagic acid

GC31707

Chebulagic acid

Also known as 2-[(4R,5S,7R,25S,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid

Chebulagic acid is a COX-LOX dual inhibitor isolated from the fruits of Terminalia chebula Retz, on angiogenesis

ChemicalCAS23094-71-5MW954.66FormulaC41H30O27
CAS number
23094-71-5
Molecular weight
954.66
Formula
C41H30O27
Solubility
DMSO ： 100 mg/mL (104·75 mM)
InChIKey
HGJXAVROWQLCTP-VMXBZOPGSA-N
Catalogue number
GC31707
Brand
GLPBIO
Computed properties PubChem CID 72285 · XLogP 0.4 · TPSA 447 Ų · H-bond donors 13
XLogP
0.4
TPSA
447 Ų
H-bond donors
13
H-bond acceptors
27
Rotatable bonds
5
Heavy atoms
68

SMILES C1[C@@H]2C3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O

Computed descriptors from PubChem (CID 72285), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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