brucine
AlkaPlorer ID: AK003078
Synonym: '', 'Brucine', '2,3-Dimethoxystrychnine', 'SMR000528046', 'MLSMR', 'SMR000112281', 'MLS000736497', 'MLS000515808', 'MLS001424166'
IUPAC Name: (4aR,5aS,8aR,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Structure
SMILES: COC1=CC2=C(C=C1OC)[C@@]13CCN4CC5=CCOC6CC(=O)N2C1[C@H]6[C@H]5C[C@H]43
InChI: InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18?,19-,21-,22?,23+/m0/s1
InChIKey: RRKTZKIUPZVBMF-PLNGPGDESA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Strychnos ignatii | Strychnos | Loganiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 394.4710000000001
TPSA？: 51.24
MolLogP？: 2.1097
Number of H-Donors: 0
Number of H-Acceptors: 5
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Histone deacetylase 6 | Inhibition | -5.99 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | -1.24 | % | 10.6019/CHEMBL4808148 |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 9.749 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | -0.14 | % | 10.6019/CHEMBL4495565 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 20.69 | % | 10.21203/rs.3.rs-23951/v1 |