CIV7_3.1
AlkaPlorer ID: AK001765
Synonym: 'ConMedNP.383', 'Dioncophylline C', '(+)-Dioncophylline C'
IUPAC Name: (1R,3R)-5-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
Structure
SMILES: COC1=CC(C)=C(C2=CC=C(O)C3=C2C[C@@H](C)N[C@@H]3C)C2=CC=CC(O)=C12
InChI: InChI=1S/C23H25NO3/c1-12-10-20(27-4)23-16(6-5-7-18(23)25)21(12)15-8-9-19(26)22-14(3)24-13(2)11-17(15)22/h5-10,13-14,24-26H,11H2,1-4H3/t13-,14-/m1/s1
InChIKey: NALOMJPIDNQZKW-ZIAGYGMSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ancistrocladus ileboensis | Ancistrocladus | Ancistrocladaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 363.4570000000001
TPSA？: 61.72
MolLogP？: 4.830220000000004
Number of H-Donors: 3
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | PBMC | EC50 | 9000.0 | nM | 10.1021/acs.jnatprod.6b00967 |
| Leishmania major | Leishmania major | IC50 | 36490.0 | nM | 10.1128/aac.00936-06 |
| Mus musculus | Mus musculus | IC50 | 32830.0 | nM | 10.1128/aac.00936-06 |
| Trypanosoma brucei brucei | Trypanosoma brucei brucei | EC50 | 4200.0 | nM | 10.1016/j.bmcl.2016.07.014 |
| None | ADMET | Ratio IC50 | 1.0 | None | 10.1128/aac.00936-06 |
| None | Unchecked | EC50 | 7500.0 | nM | 10.1021/acs.jnatprod.6b00967 |