Atidine
AlkaPlorer ID: AK079354
Synonym: ''
IUPAC Name: (1S,2S,4S,6R,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one
Structure
SMILES: C=C1[C@H]2CC[C@@]3(C(=O)C[C@@H]4[C@@]5(C)CCC[C@@]4(CN(CCO)C5)[C@@H]3C2)[C@@H]1O
InChI: InChI=1S/C22H33NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h15-17,19,24,26H,1,3-13H2,2H3/t15-,16+,17-,19+,20-,21-,22+/m0/s1
InChIKey: LDYSWDMNYLEUCU-CCXLZGIPSA-N
Reference
Atidine and atisine azomethine from Aconitum zeravschanicum
PubChem CID: 12299861
LOTUS: LTS0234621
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aconitum heterophyllum | Aconitum | Ranunculaceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 359.5100000000001
TPSA？: 60.77000000000001
MolLogP？: 2.3933000000000013
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Electrophorus electricus | Acetylcholinesterase | IC50 | 14600.0 | nM | 10.1016/j.bmc.2017.04.022 |
| Electrophorus electricus | Acetylcholinesterase | Inhibition | 50.0 | % | 10.1016/j.bmc.2017.04.022 |
| Equus caballus | Cholinesterase | IC50 | 18100.0 | nM | 10.1016/j.bmc.2017.04.022 |
| Equus caballus | Cholinesterase | Inhibition | 50.0 | % | 10.1016/j.bmc.2017.04.022 |
| None | No relevant target | Inhibition | 20.0 | % | 10.1016/j.bmc.2017.04.022 |
| None | No relevant target | Inhibition | 31.21 | % | 10.1016/j.bmc.2017.04.022 |
| None | No relevant target | Inhibition | 40.0 | % | 10.1016/j.bmc.2017.04.022 |
| None | No relevant target | Inhibition | 45.0 | % | 10.1016/j.bmc.2017.04.022 |
| None | No relevant target | Inhibition | nan | % | 10.1016/j.bmc.2017.04.022 |