Alstonal
AlkaPlorer ID: AK017937
Synonym: None
IUPAC Name: (1S,2R,7R,9S,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one
Structure
SMILES: CC(=O)C1=COC[C@H]2[C@@H]3C[C@@]4(C(=O)N(C)C5=CC=CC=C54)[C@H](C[C@@H]12)N3
InChI: InChI=1S/C20H22N2O3/c1-11(23)13-9-25-10-14-12(13)7-18-20(8-16(14)21-18)15-5-3-4-6-17(15)22(2)19(20)24/h3-6,9,12,14,16,18,21H,7-8,10H2,1-2H3/t12-,14+,16-,18-,20-/m0/s1
InChIKey: JUWMPKQYUSKQSY-KWJBKDRPSA-N
Reference
Alkaloids of Alstonia Muelleriana
PubChem CID: 14191522
LOTUS: LTS0044986
SuperNatural Ⅲ: SN0175912-02
NPASS: NPC279527
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Alstonia macrophylla | Alstonia | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 338.40700000000004
TPSA？: 58.64000000000001
MolLogP？: 1.7705
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | IC50 | 100000.0 | nM | 10.1021/np3006937 |
| Homo sapiens | Sodium/glucose cotransporter 1 | Inhibition | 15.8 | % | 10.1016/j.bmc.2010.01.077 |
| Homo sapiens | Sodium/glucose cotransporter 2 | Inhibition | 26.8 | % | 10.1016/j.bmc.2010.01.077 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 7600.0 | nM | 10.1021/np3006937 |