TPCN05940

Name Ligulataside A
Molecular Formula C67H107NO31
Molecular Weight 1422.57
CAS Registry Number 2170323-57-4
SMILES CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OCC(O)C(O)C5OC5OC(C)C(OC6OC(COC(C)=O)C(O)C6O)C(OC6OCC(O)C(O)C6O)C5O)C(O)CC34C)C2(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O
Classify Triterpenoids
Content
Family Species Part Content (%) Reference DOI
Fabaceae Acacia ligulata Husks 0.011414% J Nat Prod . 2017 Oct 27;80(10):2692-2698 10.1021/acs.jnatprod.7b00437
Properties
HBA 32 HBD 16
HeavyAtoms 99 AlogP -3.76
TPSA 486.68 RotatableBonds 17
FractionCSP3 0.93 Rings 11
AromaticRings 0 AliphaticRings 11