TPCN03709

Name Buddlejasaponin ??;Buddlejasaponin IV
Molecular Formula C48H78O18
Molecular Weight 943.13
CAS Registry Number 139523-30-1
SMILES CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)C(O)CC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O
Classify Triterpenoids
Content
Family Species Part Content (%) Reference DOI
Lamiaceae Clinopodium chinense Whole plants 0.023221% J Nat Prod 58(2): 184-188. 10.1021/np50116a004
Apiaceae Pleurospermum kamtschaticum Aerial parts 0.003300% Chem Pharm Bull (Tokyo) 60(8): 1011-1018. 10.1248/cpb.c12-00274
Meliaceae Aphanamixis grandifolia Stems 0.001053% Phytochemistry 80, 148-155 (2012). 10.1016/j.phytochem.2012.05.017
Meliaceae Aphanamixis grandifolia Stems 0.000638% Phytochemistry 80, 148-155 (2012). 10.1016/j.phytochem.2012.05.017
Lamiaceae Clinopodium polycephalum Aerial parts 0.000065% J Asian Nat Prod Res . 2017 Jul;19(7):697-703 10.1080/10286020.2016.1254199
Meliaceae Aphanamixis grandifolia Stems 0.000042% Phytochemistry 80, 148-155 (2012). 10.1016/j.phytochem.2012.05.017
Properties
HBA 18 HBD 11
HeavyAtoms 66 AlogP -0.40
TPSA 287.14 RotatableBonds 9
FractionCSP3 0.96 Rings 9
AromaticRings 0 AliphaticRings 9