TPCN03548

Name Quinoa saponin 8;Phytolaccagenic acid 3-O-[??-D-glucopyranosyl-(1??????->2????)-??-D-glucopyranosyl-(1????-??3??)-a-L-arabinopyranosyl]-28-O-??-D-glucopyranoside;3-O-??-D-glucopyranosyl-(1??2)-??-D-glucopyranosyl-(1??3)-??-L-arabinopyranosyl phytolaccagenic acid 28-O-??-D-glucopyranosyl ester
Molecular Formula C54H86O25
Molecular Weight 1135.26
CAS Registry Number 128887-87-6
SMILES COC(=O)C1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC43C)C2C1
Classify Triterpenoids
Content
Family Species Part Content (%) Reference DOI
Amaranthaceae Chenopodium quinoa Seeds 0.004000% Phytochemistry . 2008 Jun;69(9):1919-26 10.1016/j.phytochem.2008.03.001
Symplocaceae Symplocos lancifolia Leaves 0.002833% J Nat Prod, 2011, 74, 163-169. 10.1021/np100502y
Amaranthaceae Chenopodium quinoa Seeds 0.001759% J Agric Food Chem. 2001. 49, 741-746. 10.1021/jf000971y.
Properties
HBA 25 HBD 14
HeavyAtoms 79 AlogP -3.27
TPSA 400.43 RotatableBonds 13
FractionCSP3 0.93 Rings 9
AromaticRings 0 AliphaticRings 9