Ancistroealaine A
AlkaPlorer ID: AK009335
Synonym: None
IUPAC Name: (3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline
Structure
SMILES: COC1=CC(OC)=C(C2=CC=C(OC)C3=C(OC)C=C(C)C=C23)C2=C1C(C)=N[C@@H](C)C2
InChI: InChI=1S/C26H29NO4/c1-14-10-18-17(8-9-20(28-4)26(18)21(11-14)29-5)25-19-12-15(2)27-16(3)24(19)22(30-6)13-23(25)31-7/h8-11,13,15H,12H2,1-7H3/t15-/m0/s1
InChIKey: MIMNIDIHOQDTFD-HNNXBMFYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ancistrocladus tanzaniensis | Ancistrocladus | Ancistrocladaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Ancistrocladus ealaensis | Ancistrocladus | Ancistrocladaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 419.5210000000002
TPSA？: 49.28
MolLogP？: 5.603220000000007
Number of H-Donors: 0
Number of H-Acceptors: 5
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HeLa | IC50 | nan | None | 10.1016/j.bmc.2020.115950 |
| Homo sapiens | PANC-1 | PC50 | 18.8 | uM | 10.1016/j.bmc.2020.115950 |
| Leishmania donovani | Leishmania donovani | IC50 | 1.6 | ug.mL-1 | 10.1021/np030077b |
| Leishmania donovani | Leishmania donovani | IC50 | 1.6 | ug.mL-1 | 10.1021/np0340549 |
| Leishmania donovani | Leishmania donovani | IC50 | 1.6 | ug.mL-1 | 10.1021/np800472q |
| Leishmania donovani | Leishmania donovani | IC50 | 4.1 | ug.mL-1 | 10.1021/np000247+ |
| Leishmania major | Leishmania major | IC50 | 100000.0 | nM | 10.1128/aac.00936-06 |
| Mus musculus | Mus musculus | IC50 | 4.1 | ug.mL-1 | 10.1128/aac.00936-06 |
| Mus musculus | Mus musculus | IC50 | 100000.0 | nM | 10.1128/aac.00936-06 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 0.3 | ug.mL-1 | 10.1021/np030077b |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 1.2 | ug.mL-1 | 10.1021/np000247+ |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 4.0 | ug.mL-1 | 10.1021/np000247+ |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 5.0 | ug.mL-1 | 10.1021/np030077b |
| Rattus norvegicus | L6 | MIC | 8.1 | ug.mL-1 | 10.1021/np030077b |
| Rattus norvegicus | L6 | MIC | 90.0 | ug.mL-1 | 10.1021/np000247+ |
| Trypanosoma brucei rhodesiense | Trypanosoma brucei rhodesiense | IC50 | 0.7 | ug.mL-1 | 10.1021/np030077b |
| Trypanosoma brucei rhodesiense | Trypanosoma brucei rhodesiense | IC50 | 3.46 | ug.mL-1 | 10.1021/np000247+ |
| Trypanosoma cruzi | Trypanosoma cruzi | IC50 | 1.5 | ug.mL-1 | 10.1021/np030077b |
| Trypanosoma cruzi | Trypanosoma cruzi | IC50 | 2.35 | ug.mL-1 | 10.1021/np000247+ |
| None | ADMET | MIC | 30.0 | ug.mL-1 | 10.1021/np000247+ |
| None | ADMET | Ratio IC50 | nan | None | 10.1128/aac.00936-06 |