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Chemical structure of Eclalbasaponin I

GC65123

Eclalbasaponin I

Also known as [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Eclalbasaponin I is isolated from Eclipta prostrata L with antitumor activity· Eclalbasaponin I inhibits the proliferation of hepatoma cell smmc-7721 with an IC50 value of 111·1703 μg/ml

ChemicalCAS158511-59-2MW796.98FormulaC42H68O14
CAS number
158511-59-2
Molecular weight
796.98
Formula
C42H68O14
Solubility
DMSO ： 100 mg/mL (125·47 mM; Need ultrasonic)
InChIKey
ZKMRZIYTCZLEAV-VVJIWJAZSA-N
Catalogue number
GC65123
Brand
GLPBIO
Computed properties PubChem CID 10079039 · XLogP 3.5 · TPSA 236 Ų · H-bond donors 9
XLogP
3.5
TPSA
236 Ų
H-bond donors
9
H-bond acceptors
14
Rotatable bonds
7
Heavy atoms
56

SMILES C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O

Computed descriptors from PubChem (CID 10079039), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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