Caulophylline
AlkaPlorer ID: AK009164
Synonym: 'Caulophylline', 'N-Methylcytisine', '(-)-N-Methylcytisine'
IUPAC Name: (1R,9S)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
Structure
SMILES: CN1C[C@@H]2C[C@H](C1)C1=CC=CC(=O)N1C2
InChI: InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1
InChIKey: CULUKMPMGVXCEI-VHSXEESVSA-N
Reference
Lupin alkaloids from flowers of Echinosophora koreensis
PubChem CID: 670971
CAS: 486-86-2
LOTUS: LTS0201115
SuperNatural Ⅲ: SN0055929-03
NPASS: NPC214125
Source
Properties Information
Molecule Weight: 204.273
TPSA？: 25.24
MolLogP？: 0.8972
Number of H-Donors: 0
Number of H-Acceptors: 3
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Rattus norvegicus | Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | 112.2 | nM | 10.1016/j.bmcl.2010.04.092 |
| None | ADMET | Activity | 22.9 | % | 10.1021/np9901581 |
| None | ADMET | Activity | 24.0 | % | 10.1021/np9901581 |
| None | ADMET | Activity | 26.2 | % | 10.1021/np9901581 |
| None | ADMET | Activity | 29.8 | % | 10.1021/np9901581 |
| None | Unchecked | Activity | 29.0 | % | 10.1021/np9901581 |
| None | Unchecked | Activity | nan | None | 10.1021/np9901581 |
| None | Unchecked | IC50 | 50.0 | nM | 10.1021/np50111a026 |
| None | Unchecked | IC50 | 50.0 | nM | 10.1021/np9901581 |
| None | Unchecked | IC50 | 417000.0 | nM | 10.1021/np50111a026 |