Molecule

Neoligularidine

AlkaPlorer ID: AK012725

Synonym: '', 'Acetylsenkirkine', 'O-Acetylcrotaverrine', 'Ligularidine'

IUPAC Name: [(1R,4E,6S,7R)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

Structure

SMILES: C/C=C1\C[C@H](C)[C@@](C)(OC(C)=O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O

InChI: InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6+,16-7?/t13-,17+,21+/m0/s1

InChIKey: ZOIAVVNLMDKOIV-XRXYDBOCSA-N

Reference

Pyrrolizidine alkaloids of the endemic Mexican genus Pittocaulon and assignment of stereoisomeric 1,2-saturated necine bases

PubChem CID: 162935498

LOTUS: LTS0058375

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Ligularia dentata	Ligularia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 407.4630000000002

TPSA？: 99.21

MolLogP？: 1.5802999999999998

Number of H-Donors: 0

Number of H-Acceptors: 8

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi