TPCN03879

Name Buddlejasaponin I
Molecular Formula C54H88O22
Molecular Weight 1089.28
CAS Registry Number 139501-36-3
SMILES CC1OC(OC2C(CO)OC(OC3C(O)C(C)OC(OC4CCC5(C)C(CCC6(C)C5C=CC57OCC8(CCC(C)(C)CC85)C(O)CC67C)C4(C)CO)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
Classify Triterpenoids
Content
Family Species Part Content (%) Reference DOI
Lamiaceae Craniotome furcata Whole plants 0.068000% Nat Prod Lett. 2002. 16, 161-166. 10.1080/10575630290004233.
Scrophulariaceae Verbascum songaricum Aerial parts 0.000625% Phytochemistry. 1995 Jul;38(1):221-4 10.1016/0031-9422(94)00607-u
Meliaceae Aphanamixis grandifolia Stems 0.000411% Phytochemistry 80, 148-155 (2012). 10.1016/j.phytochem.2012.05.017
Properties
HBA 22 HBD 13
HeavyAtoms 76 AlogP -1.55
TPSA 346.06 RotatableBonds 11
FractionCSP3 0.96 Rings 10
AromaticRings 0 AliphaticRings 10