TPCN05837

Name Hederagenin
Molecular Formula C30H48O4
Molecular Weight 472.71
CAS Registry Number 465-99-6
SMILES CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1
Classify Triterpenoids
Content
Family Species Part Content (%) Reference DOI
Sapindaceae Sapindus emarginatus Peels 0.004125% Chem Pharm Bull (Tokyo) . 2001 Sep;49(9):1195-7 10.1248/cpb.49.1195
Rubiaceae Crossopteryx febrifuga Barks 0.000233% Z Naturforsch C J Biosci . 2019 Nov 26;74(11-12):289-293 10.1515/znc-2019-0113
Ranunculaceae Clematis chinensis Roots 0.000114% Phytochemistry. 1995 Apr;38(6):1473-9. 10.1016/0031-9422(94)00899-5.
Properties
HBA 4 HBD 3
HeavyAtoms 34 AlogP 6.21
TPSA 77.76 RotatableBonds 2
FractionCSP3 0.90 Rings 5
AromaticRings 0 AliphaticRings 5