(6As)-Boldine
AlkaPlorer ID: AK000098
Synonym: None
IUPAC Name: (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol;2,2,2-trifluoroacetic acid
Structure
SMILES: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O.C(=O)(C(F)(F)F)O
InChI: InChI=1S/C19H21NO4.C2HF3O2/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18;3-2(4,5)1(6)7/h7-9,13,21-22H,4-6H2,1-3H3;(H,6,7)/t13-;/m0./s1
InChIKey: XERQSBGIQXGHOA-ZOWNYOTGSA-N
Reference
Chemical investigation of drug-like compounds from the Australian tree, Neolitsea dealbata
PubChem CID: 16215785
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Neolitsea dealbata | Neolitsea | Lauraceae | Laurales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 441.4020000000001
TPSA？: 99.46000000000002
MolLogP？: 3.500400000000003
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 100000.0 | nM | 10.1016/j.bmcl.2010.07.100 |
| Homo sapiens | HeLa | IC50 | 100000.0 | nM | 10.1016/j.bmcl.2010.07.100 |
| Homo sapiens | LNCaP | IC50 | 100000.0 | nM | 10.1016/j.bmcl.2010.07.100 |
| Homo sapiens | MCF7 | IC50 | 100000.0 | nM | 10.1016/j.bmcl.2010.07.100 |
| Homo sapiens | NFF | IC50 | 100000.0 | nM | 10.1016/j.bmcl.2010.07.100 |
| Homo sapiens | PC-3 | IC50 | 100000.0 | nM | 10.1016/j.bmcl.2010.07.100 |
| None | ADMET | IC50 | 100000.0 | nM | 10.1016/j.bmcl.2010.07.100 |