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Chemical structure of Secologanoside

GC37618

Secologanoside

Also known as (2S,3R,4S)-4-(carboxymethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

Secologanoside is a triterpenoid isolated from Poraqueiba sericea, weakly inhibits elastase with an IC50 of 164 μg/mL

ChemicalCAS59472-23-0MW390.34FormulaC16H22O11
CAS number
59472-23-0
Molecular weight
390.34
Formula
C16H22O11
Solubility
H2O ： 25 mg/mL (64·05 mM; Need ultrasonic)
InChIKey
RGTONEMDTVVDMY-GRTPNEQMSA-N
Catalogue number
GC37618
Brand
GLPBIO
Computed properties PubChem CID 14136854 · XLogP -1.9 · TPSA 183 Ų · H-bond donors 6
XLogP
-1.9
TPSA
183 Ų
H-bond donors
6
H-bond acceptors
11
Rotatable bonds
7
Heavy atoms
27

SMILES C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC(=O)O

Computed descriptors from PubChem (CID 14136854), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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