Molecule

Ligularine

AlkaPlorer ID: AK007517

Synonym: None

IUPAC Name: [(4Z)-7-acetyloxy-4-ethylidene-17-hydroxy-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-5-yl] acetate

Structure

SMILES: C/C=C\1/C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C

InChI: InChI=1S/C23H32NO9/c1-7-17-19(31-14(3)25)13(2)22(5,33-15(4)26)21(28)30-12-16-8-10-24(6)11-9-18(23(16,24)29)32-20(17)27/h7-8,13,18-19,29H,9-12H2,1-6H3/q+1/b17-7-

InChIKey: UJFFAMMZKASLBJ-IDUWFGFVSA-N

Reference

Pyrrolizidine alkaloid profile in a traditional Chinese herbal medicine Chuan Zi Wan (Ligulariae Radix et Rhizoma) by liquid chromatography/electrospray ionization ion trap mass spectrometry

PubChem CID: 6442559

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Properties Information

Molecule Weight: 466.5070000000003

TPSA？: 125.43

MolLogP？: 0.7698000000000003

Number of H-Donors: 1

Number of H-Acceptors: 9

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi