Bruceolline H
AlkaPlorer ID: AK045879
Synonym: None
IUPAC Name: 6-hydroxy-3,3-dimethyl-4H-cyclopenta[b]indole-1,2-dione
Structure
SMILES: CC1(C)C(=O)C(=O)C2=C1NC1=CC(O)=CC=C21
InChI: InChI=1S/C13H11NO3/c1-13(2)11-9(10(16)12(13)17)7-4-3-6(15)5-8(7)14-11/h3-5,14-15H,1-2H3
InChIKey: JGPRUCFGUSXLES-UHFFFAOYSA-N
Reference
Indole Alkaloids and Quassinoids from the Stems of <i>Brucea mollis</i>
PubChem CID: 56833856
LOTUS: LTS0118725
COCONUT: CNP0131223
data_source: manually
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Brucea mollis | Brucea | Simaroubaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 229.235
TPSA？: 70.16
MolLogP？: 1.9165
Number of H-Donors: 2
Number of H-Acceptors: 3
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 10000.0 | nM | 10.1021/np200712y |
| Homo sapiens | A549 | IC50 | 10000.0 | nM | 10.1021/np200712y |
| Homo sapiens | Bel-7402 | IC50 | 10000.0 | nM | 10.1021/np200712y |
| Homo sapiens | HCT-8 | IC50 | 10000.0 | nM | 10.1021/np200712y |
| None | NON-PROTEIN TARGET | IC50 | 10000.0 | nM | 10.1021/np200712y |