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Chemical structure of Actein

GC35242

Actein

Also known as [(1S,1'R,2S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate

Actein is a triterpene glycoside isolated from the rhizomes of Cimicifuga foetida· Actein suppresses cell proliferation, induces autophagy and apoptosis through promoting ROS/JNK activation, and blunting AKT pathway in human bladder cancer· Actein has little toxicity in vivo

ChemicalCAS18642-44-9MW676.83FormulaC37H56O11
CAS number
18642-44-9
Molecular weight
676.83
Formula
C37H56O11
Solubility
Soluble in DMSO
InChIKey
NEWMWGLPJQHSSQ-PSDKAYTQSA-N
Catalogue number
GC35242
Brand
GLPBIO
Computed properties PubChem CID 10032468 · XLogP 3.3 · TPSA 157 Ų · H-bond donors 4
XLogP
3.3
TPSA
157 Ų
H-bond donors
4
H-bond acceptors
11
Rotatable bonds
4
Heavy atoms
48

SMILES C[C@@H]1C[C@@]2([C@H]3[C@](O3)([C@H](O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C

Computed descriptors from PubChem (CID 10032468), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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