TPCN03549

Name Phytolaccagenic acid 3-O-[??-D-glucopyranosyl-(1????->3')-a-L-arabinopyranosyl]-28-O-??-D-glucopyranoside;3-O-??-D-glucopyranosyl-(1??3)-??-L-arabinopyranosyl phytolaccagenic acid 28-O-??-D-glucopyranosyl ester
Molecular Formula C48H76O20
Molecular Weight 973.12
CAS Registry Number 116107-23-4
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)C7O)C6O)C(C)(CO)C5CCC43C)C2C1
Classify Triterpenoids
Content
Family Species Part Content (%) Reference DOI
Amaranthaceae Chenopodium quinoa Seeds 0.007616% J Agric Food Chem. 2001. 49, 741-746. 10.1021/jf000971y.
Rosaceae Rosa laevigata Roots 0.002833% Molecules 13, 2229-2237 (2008). 10.3390/molecules13092229
Properties
HBA 20 HBD 11
HeavyAtoms 68 AlogP -1.09
TPSA 321.28 RotatableBonds 10
FractionCSP3 0.92 Rings 8
AromaticRings 0 AliphaticRings 8