ancistrocladinium B
AlkaPlorer ID: AK000277
Synonym: None
IUPAC Name: 2-[(3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium-2-yl]-8-methoxy-6-methylnaphthalen-1-ol;2,2,2-trifluoroacetate
Structure
SMILES: C[C@H]1CC2=C(C(=[N+]1C3=C(C4=C(C=C3)C=C(C=C4OC)C)O)C)C(=CC(=C2)OC)OC.C(=O)(C(F)(F)F)[O-]
InChI: InChI=1S/C25H27NO4.C2HF3O2/c1-14-9-17-7-8-20(25(27)24(17)21(10-14)29-5)26-15(2)11-18-12-19(28-4)13-22(30-6)23(18)16(26)3;3-2(4,5)1(6)7/h7-10,12-13,15H,11H2,1-6H3;(H,6,7)/t15-;/m0./s1
InChIKey: GEYJSZVUPLPEMB-RSAXXLAASA-N
Reference
PubChem CID: 15984092
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Ancistrocladus | Ancistrocladaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Ancistrocladus | Ancistrocladaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 519.5160000000002
TPSA？: 91.06
MolLogP？: 4.276020000000003
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Leishmania donovani | Leishmania donovani | IC50 | 1.1 | ug.mL-1 | 10.1021/np800472q |
| Leishmania major | Leishmania major | IC50 | 1240.0 | nM | 10.1128/aac.00936-06 |
| Mus musculus | Mus musculus | IC50 | 11210.0 | nM | 10.1128/aac.00936-06 |
| Mus musculus | Mus musculus | IC50 | 16930.0 | nM | 10.1128/aac.00936-06 |
| Mus musculus | NIH3T3 | IC50 | 10620.0 | nM | 10.1128/aac.00936-06 |
| None | ADMET | IC50 | 20100.0 | nM | 10.1128/aac.00936-06 |
| None | ADMET | Ratio IC50 | 9.04 | None | 10.1128/aac.00936-06 |