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 |