Pseudobrucine
AlkaPlorer ID: AK005260
Synonym: None
IUPAC Name: (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-10,11-dimethoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-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=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@]43O
InChI: InChI=1S/C23H26N2O5/c1-28-16-7-14-15(8-17(16)29-2)25-19(26)9-18-20-13-10-23(27)22(14,21(20)25)4-5-24(23)11-12(13)3-6-30-18/h3,7-8,13,18,20-21,27H,4-6,9-11H2,1-2H3/t13-,18-,20-,21-,22-,23+/m0/s1
InChIKey: JNNROFOMHXIAMQ-UDSSAEOASA-N
Reference
Alkaloids from the stem bark of Strychnos ignatii
PubChem CID: 3083630
CAS: 560-30-5
LOTUS: LTS0081351
NPASS: NPC10653
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Strychnos nux-vomica | Strychnos | Loganiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Homo sapiens | Homo | Hominidae | Primates | Mammalia | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 410.47000000000014
TPSA？: 71.47
MolLogP？: 1.4296999999999995
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 40000.0 | nM | 10.1021/np300339r |
| Homo sapiens | HL-60 | IC50 | 40000.0 | nM | 10.1021/np300339r |
| Homo sapiens | MCF7 | IC50 | 40000.0 | nM | 10.1021/np300339r |
| Homo sapiens | SMMC-7721 | IC50 | 40000.0 | nM | 10.1021/np300339r |
| Homo sapiens | SW480 | IC50 | 40000.0 | nM | 10.1021/np300339r |