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Chemical structure of Anemarrhenasaponin I

GC30528

Anemarrhenasaponin I

Also known as (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1R,2S,3R,4R,7S,8R,9S,12S,13S,16S,18R)-3,6-dihydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Anemarrhenasaponin I, a traditional Chinese medicine, shows remarkable inhibiting effect on platelet aggregation

ChemicalCAS163047-21-0MW758.93FormulaC39H66O14
CAS number
163047-21-0
Molecular weight
758.93
Formula
C39H66O14
Solubility
DMSO： ≥ 50 mg/mL (65·88 mM)
InChIKey
ZNTKLBZCLHHWHW-WPUQNTDPSA-N
Catalogue number
GC30528
Brand
GLPBIO
Computed properties PubChem CID 101672279 · XLogP 2.6 · TPSA 228 Ų · H-bond donors 9
XLogP
2.6
TPSA
228 Ų
H-bond donors
9
H-bond acceptors
14
Rotatable bonds
9
Heavy atoms
53

SMILES C[C@H]1[C@H]2[C@H]([C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)O

Computed descriptors from PubChem (CID 101672279), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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