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Chemical structure of Tubeimoside III

GC38975

Tubeimoside III

Also known as 7,8,18,24,25,26,30,31,37,53,59-undecahydroxy-32,56-bis(hydroxymethyl)-13,18,39,43,50,50,55,56-octamethyl-58-(3,4,5-trihydroxyoxan-2-yl)oxy-3,5,10,12,15,21,28,33,35,57-decaoxadecacyclo[41.9.3.211,14.123,27.136,40.01,48.04,9.029,34.039,44.047,55]nonapentacont-46-ene-2,16,20-trione

Tubeimoside III, a triterpenoid saponin, shows anti-inflammatory, anti-tumor, anti-tumorigenic activities, and acute toxicity in vivo

ChemicalCAS115810-13-4MW1365.46FormulaC64H100O31
CAS number
115810-13-4
Molecular weight
1365.46
Formula
C64H100O31
Solubility
DMSO ： 100 mg/mL (73·24 mM; ultrasonic and warming and heat to 60°C)
InChIKey
MTICHQXHYUJVDV-UHFFFAOYSA-N
Catalogue number
GC38975
Brand
GLPBIO
Computed properties PubChem CID 5489425 · XLogP -3.6 · TPSA 486 Ų · H-bond donors 16
XLogP
-3.6
TPSA
486 Ų
H-bond donors
16
H-bond acceptors
31
Rotatable bonds
4
Heavy atoms
95

SMILES CC1C2C(C(C(O1)OC3C(C(COC3OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5O)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)COC(=O)CC(CC(=O)O2)(C)O)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O

Computed descriptors from PubChem (CID 5489425), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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