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Chemical structure of Yadanzioside I

GC63702

Yadanzioside I

Also known as methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

Yadanzioside I is a potent anti-tobacco mosaic virus (TMV) quassinoid with an IC50 of 4·22 μM

ChemicalCAS99132-95-3MW642.6FormulaC29H38O16
CAS number
99132-95-3
Molecular weight
642.6
Formula
C29H38O16
InChIKey
QVXFIBXCQCYPLP-BBIBOMAQSA-N
Catalogue number
GC63702
Brand
GLPBIO
Computed properties PubChem CID 21636148 · XLogP -2.4 · TPSA 245 Ų · H-bond donors 6
XLogP
-2.4
TPSA
245 Ų
H-bond donors
6
H-bond acceptors
16
Rotatable bonds
7
Heavy atoms
45

SMILES CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

Computed descriptors from PubChem (CID 21636148), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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