TPCN05751

Name ??-D-Glucopyranosiduronic acid, (3??,16??)-16-hydroxy-28-[(2-O-??-D-xylopyranosyl-??-D-glucopyranosyl)oxy]olean-12-en-3-yl O-6-deoxy-??-L-mannopyranosyl-(1??2)-O-??-D-galactopyranosyl-(1??3)-O-[??-D-glucopyranosyl-(1??2)]- (9CI)
Molecular Formula C65H106O32
Molecular Weight 1399.53
CAS Registry Number 625081-45-0
SMILES CC1OC(OC2C(OC3C(O)C(C(=O)O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(COC7OC(CO)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)CC56C)C4(C)C)C3OC3OC(CO)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
Classify Triterpenoids
Content
Family Species Part Content (%) Reference DOI
Theaceae Ternstroemia japonica Fruits 0.000926% J Nat Prod. 2003 Oct;66(10):1351-5 10.1021/np0301644.
Properties
HBA 32 HBD 19
HeavyAtoms 97 AlogP -5.18
TPSA 512.20 RotatableBonds 17
FractionCSP3 0.95 Rings 11
AromaticRings 0 AliphaticRings 11