Canadine; (S)-form, N-Me
AlkaPlorer ID: AK291522
Synonym: Tetrahydro-N-methylberbinium(1⊕), N-Methyltetrahydroberbinium(1⊕), N-Methyl-β-canadine
IUPAC Name: 16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
Structure
SMILES: COC1=CC=C2CC3C4=CC5=C(C=C4CC[N+]3(C)CC2=C1OC)OCO5
InChI: InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1
InChIKey: IPABSWBNWMXCHM-UHFFFAOYSA-N
Source
Properties Information
Molecule Weight: 354.4260000000001
TPSA？: 36.92
MolLogP？: 3.232600000000001
Number of H-Donors: 0
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Escherichia coli | Escherichia coli | Activity | nan | None | 10.1016/j.bmcl.2005.11.045 |
| Homo sapiens | Muscarinic acetylcholine receptor M4 | Ki | 2000.0 | nM | 10.1016/j.bmcl.2007.01.093 |
| Homo sapiens | Serotonin 7 (5-HT7) receptor | Ki | 5000.0 | nM | 10.1016/j.bmcl.2007.01.093 |
| Homo sapiens | Sulfonylurea receptor 1, Kir6.2 | Activity | nan | None | 10.1016/j.bmcl.2005.11.045 |