TPCN02963

Name Lycaconitine
Molecular Formula C36H48N2O10
Molecular Weight 668.78
CAS Registry Number 25867-19-0
SMILES CCN1CC2(COC(=O)c3ccccc3N3C(=O)CCC3=O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14
Classify Diterpenoids
Content
Family Species Part Content (%) Reference DOI
Ranunculaceae Aconitum kirinense Whole plants 0.000135% Fitoterapia 141, 104477 (2020). 10.1016/j.fitote.2020.104477
Properties
HBA 12 HBD 2
HeavyAtoms 48 AlogP 1.79
TPSA 144.30 RotatableBonds 9
FractionCSP3 0.75 Rings 8
AromaticRings 1 AliphaticRings 7