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Chemical structure of Thonningianin A

GC39094

Thonningianin A

Also known as [(10R,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate

Thonningianin A, an ellagitannin, is isolated from the methanolic extract of the African medicinal herb, Thonningia sanguinea· The antioxidant properties of Th A involve radical scavenging, anti-superoxide formation and metal chelation· Anti-cancer activities

ChemicalCAS271579-11-4MW874.71FormulaC42H34O21
CAS number
271579-11-4
Molecular weight
874.71
Formula
C42H34O21
Solubility
Soluble in DMSO
InChIKey
XQVKQEFQGYTUAR-VHBRHXFYSA-N
Catalogue number
GC39094
Brand
GLPBIO
Computed properties PubChem CID 10328286 · XLogP 3.8 · TPSA 357 Ų · H-bond donors 12
XLogP
3.8
TPSA
357 Ų
H-bond donors
12
H-bond acceptors
21
Rotatable bonds
9
Heavy atoms
63

SMILES C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O

Computed descriptors from PubChem (CID 10328286), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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