8-Methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid; (1S)-form, Me ester
AlkaPlorer ID: AK305921
Synonym: None
IUPAC Name: methyl 8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
Structure
SMILES: COC(=O)C1=CCC2CCC1N2C
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
InChIKey: MPSNEAHFGOEKBI-UHFFFAOYSA-N
Reference
Lignans from the leaves of Premna recinosa (Verbenaceae)
PubChem CID: 592280
CAS: 43021-26-7
COCONUT: CNP0188608.1
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Erythroxylum emarginatum | Erythroxylum | Erythroxylaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Erythroxylum coca | 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 | 8912.51 | nM | 10.1016/j.ejmech.2010.11.042 |
| Homo sapiens | HERG | IC50 | 169824.37 | nM | 10.1016/j.ejmech.2010.11.042 |
| Homo sapiens | Monoclonal antibody (mAb) 2E2 | RBA | 21000.0 | None | 10.1021/jm030351z |
| Homo sapiens | Muscarinic acetylcholine receptor M1 | Inhibition | 26.0 | % | 10.1021/jm9705115 |
| Homo sapiens | Muscarinic acetylcholine receptor M3 | Inhibition | 28.0 | % | 10.1021/jm9705115 |
| Rattus norvegicus | Muscarinic acetylcholine receptor M1 | Inhibition | 26.0 | % | 10.1021/jm9705115 |
| Rattus norvegicus | Muscarinic acetylcholine receptor M1 | Ki | 25000.0 | nM | 10.1021/jm9705115 |
| Rattus norvegicus | Muscarinic acetylcholine receptor M3 | Inhibition | 28.0 | % | 10.1021/jm9705115 |
| Rattus norvegicus | Neuronal acetylcholine receptor; alpha4/beta2 | Ki | 8900.0 | nM | 10.1021/jm9705115 |