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Chemical structure of Bruceantinol

GC64781

Bruceantinol

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

Bruceantinol, a quassinoid isolated from Brucea javanica, inhibits pepper mottle virus in pepper

ChemicalCAS53729-52-5MW606.61FormulaC30H38O13
CAS number
53729-52-5
Molecular weight
606.61
Formula
C30H38O13
InChIKey
SREUSBYRKOPNJK-AJPRWBMOSA-N
Catalogue number
GC64781
Brand
GLPBIO
Computed properties PubChem CID 5281305 · XLogP 0.8 · TPSA 192 Ų · H-bond donors 3
XLogP
0.8
TPSA
192 Ų
H-bond donors
3
H-bond acceptors
13
Rotatable bonds
8
Heavy atoms
43

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=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O

Computed descriptors from PubChem (CID 5281305), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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