Araliasaponin I
Basic information
- CAS
289649-54-3- Standard SMILES
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1- InChIKey
DYJBTUINEBYYQT-UHFFFAOYSA-N- Molecular formula
- C47H76O18
- Average molar mass
- 929.1 g/mol
- Monoisotopic mass
- 928.50316557
Overview
Araliasaponin I is a triterpenoid saponin.
Names & identifiers
- Preferred name
- Araliasaponin I
- IUPAC
- [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- English name
- Olean-12-en-28-oic acid, 3-[(3-O-β-D-glucopyranosyl-α-L-arabinopyranosyl)oxy]-16-hydroxy-, β-D-glucopyranosyl ester, (3β,16α)- (9CI)
- Molecular formula
- C47H76O18
- Molecular weight
- 929.1
Names & synonyms
Araliasaponin IAraliasaponin I (Aralia elata)SCHEMBL29935168CHEBI:185870(-)-Araliasaponin I (Aralia elata)Oleanane -2H, + 2O, 1COOH, O-Hex-Pen, O-Hex[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylateOlean-12-en-28-oic acid, 3-[(3-O-β-D-glucopyranosyl-α-L-arabinopyranosyl)oxy]-16-hydroxy-, β-D-glucopyranosyl ester, (3β,16α)- (9CI)
Database identifiers
- CAS
289649-54-3- PubChem CID
- 85263199
- ChEBI
CHEBI:185870
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 295 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 9
- Heavy atoms
- 65
- Formal charge
- 0
- Complexity
- 1,780
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 997.6 · 997.6±65.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- 12.52 · 12.52±0.70(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesAralia-saponin I is a saponin that can be isolated from Aralia elata, possessing high binding affinity for aerolysin and capable of binding to amino acids critical for aerolysin function. Aralia-saponin I can be utilized in research on infections caused by Aeromonas hydrophila[1][2].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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