Anhydroecgonine methyl ester
AlkaPlorer ID: AK090463
Synonym: ''
IUPAC Name: methyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
Structure
SMILES: COC(=O)C1=CC[C@@H]2CC[C@H]1N2C
InChI: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3/t7-,9-/m1/s1
InChIKey: MPSNEAHFGOEKBI-VXNVDRBHSA-N
Reference
Alkaloids of Erythroxylum (Erythroxylaceae) species from Southern Brazil
PubChem CID: 119478
CAS: 43021-26-7
LOTUS: LTS0042139
SuperNatural Ⅲ: SN0232050-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Erythroxylum australe | Erythroxylum | Erythroxylaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 181.235
TPSA？: 29.54
MolLogP？: 0.9523
Number of H-Donors: 0
Number of H-Acceptors: 3
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HERG | IC50 | 169824.37 | nM | 10.1016/j.ejmech.2007.12.025 |