Bruceolline J
AlkaPlorer ID: AK064754
Synonym: None
IUPAC Name: (2R)-2-hydroxy-3,3-dimethyl-2,4-dihydrocyclopenta[b]indol-1-one
Structure
SMILES: CC1(C)C2=C(C(=O)[C@@H]1O)C1=CC=CC=C1N2
InChI: InChI=1S/C13H13NO2/c1-13(2)11-9(10(15)12(13)16)7-5-3-4-6-8(7)14-11/h3-6,12,14,16H,1-2H3/t12-/m0/s1
InChIKey: QLFDLIVQYIHVGJ-LBPRGKRZSA-N
Reference
Indole Alkaloids and Quassinoids from the Stems of <i>Brucea mollis</i>
PubChem CID: 56833858
LOTUS: LTS0149494
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Brucea mollis | Brucea | Simaroubaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 215.252
TPSA？: 53.09
MolLogP？: 2.0027
Number of H-Donors: 2
Number of H-Acceptors: 2
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 |