TPCN03976

Name Urs-12-en-28-oic acid, 3-[(O-??-L-arabinopyranosyl-(1??2)-O-??-D-glucopyranosyl-(1??2)-??-D-xylopyranosyl)oxy]-19-hydroxy-, (3??,20??)- (ACI);Ilexsaponin B4
Molecular Formula C46H74O17
Molecular Weight 899.08
CAS Registry Number 1023884-81-2
SMILES CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1(C)O
Classify Triterpenoids
Content
Family Species Part Content (%) Reference DOI
Aquifoliaceae Ilex pubescens Roots 0.000213% J Asian Nat Prod Res. 2008. 10, 71-75. 10.1080/10286020701273874
Saxifragaceae Astilbe chinensis Subterraneous stems 0.000200% Chem Biodivers 5, 189-196 (2008). 10.1002/cbdv.200890010
Properties
HBA 17 HBD 10
HeavyAtoms 63 AlogP 0.96
TPSA 274.75 RotatableBonds 8
FractionCSP3 0.93 Rings 8
AromaticRings 0 AliphaticRings 8