Neoligularidine
AlkaPlorer ID: AK012720
Synonym: '', 'Acetylsenkirkine', 'O-Acetylcrotaverrine', 'Ligularidine'
IUPAC Name: [(1R,4Z,6R,7R,11Z)-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)OC/C2=C/CN(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-/m1/s1
InChIKey: ZOIAVVNLMDKOIV-CJRSJGLVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
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 |
|---|---|---|---|---|---|
| Cricetulus griseus | CHO | EC50 | nan | None | 10.1016/jbse.2007.08.015 |
| Lactuca sativa | Lactuca sativa | Inhibition | 50.0 | % | 10.1016/jbse.2007.08.015 |
| Lactuca sativa | Lactuca sativa | Inhibition | nan | % | 10.1016/jbse.2007.08.015 |
| Leptinotarsa decemlineata | Leptinotarsa decemlineata | EC50 | 50.0 | microg/cm2 | 10.1016/jbse.2007.08.015 |
| Myzus persicae | Myzus persicae | Activity | 35.0 | % | 10.1016/jbse.2007.08.015 |
| Rhopalosiphum padi | Rhopalosiphum padi | Activity | 42.0 | % | 10.1016/jbse.2007.08.015 |
| Spodoptera littoralis | Spodoptera littoralis | Activity | 88.0 | % | 10.1016/jbse.2007.08.015 |
| Spodoptera littoralis | Spodoptera littoralis | Activity | 100.0 | % | 10.1016/jbse.2007.08.015 |
| Spodoptera littoralis | Spodoptera littoralis | EC50 | 50.0 | microg/cm2 | 10.1016/jbse.2007.08.015 |
| None | ADMET | EC50 | nan | None | 10.1016/jbse.2007.08.015 |