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Chemical structure of Protoneogracillin

GC69770

Protoneogracillin

Also known as (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Protoneogracillin is a furostanol glycoside with activity in inhibiting the plant pathogenic fungus P·oryzae (MMDC=94·0 μM) and cytotoxicity against K562 cancer cells (IC50=6·6 μM)

ChemicalCAS191334-50-6MW1065.2FormulaC51H84O23
CAS number
191334-50-6
Molecular weight
1065.2
Formula
C51H84O23
InChIKey
GMCGZPQYTRHQRU-RDQBWXAHSA-N
Catalogue number
GC69770
Brand
GLPBIO
Computed properties PubChem CID 46906323 · XLogP -1.2 · TPSA 366 Ų · H-bond donors 14
XLogP
-1.2
TPSA
366 Ų
H-bond donors
14
H-bond acceptors
23
Rotatable bonds
15
Heavy atoms
74

SMILES C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O

Computed descriptors from PubChem (CID 46906323), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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