mbandakamine A
AlkaPlorer ID: AK180472
Synonym: None
IUPAC Name: (1R,3R)-5-[5-hydroxy-8-[1-hydroxy-4-[(1R,3R)-6-hydroxy-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-2-yl]-4-methoxy-7-methylnaphthalen-1-yl]-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
Structure
SMILES: COC1=CC(O)=C(C2=CC(C3=C4C(C5=C(O)C=C(OC)C6=C5C[C@@H](C)N[C@@H]6C)=CC=C(OC)C4=C(O)C=C3C)=C(O)C3=C(OC)C=C(C)C=C23)C2=C1[C@@H](C)N[C@H](C)C2
InChI: InChI=1S/C48H52N2O8/c1-21-13-28-29(44-31-17-24(4)50-26(6)42(31)39(58-10)20-35(44)53)18-32(48(54)45(28)37(14-21)56-8)40-22(2)15-33(51)47-36(55-7)12-11-27(46(40)47)43-30-16-23(3)49-25(5)41(30)38(57-9)19-34(43)52/h11-15,18-20,23-26,49-54H,16-17H2,1-10H3/t23-,24-,25-,26-/m1/s1
InChIKey: BLJJDDGPLGZUPD-VEYUFSJPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ancistrocladus ealaensis | Ancistrocladus | Ancistrocladaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 784.9499999999999
TPSA？: 141.9
MolLogP？: 9.658040000000002
Number of H-Donors: 6
Number of H-Acceptors: 10
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | ADR5000 cell line | IC50 | 23880.0 | nM | 10.1021/acs.jnatprod.7b01041 |
| Homo sapiens | CCRF-CEM | IC50 | 7403.0 | nM | 10.1021/acs.jnatprod.7b01041 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 130.0 | nM | 10.1021/acs.jnatprod.7b01041 |
| None | Unchecked | Ratio IC50 | 3.2 | None | 10.1021/acs.jnatprod.7b01041 |