Bruceolline I
AlkaPlorer ID: AK037285
Synonym: None
IUPAC Name: (2R)-2,6-dihydroxy-3,3-dimethyl-2,4-dihydrocyclopenta[b]indol-1-one
Structure
SMILES: CC1(C)C2=C(C(=O)[C@@H]1O)C1=CC=C(O)C=C1N2
InChI: InChI=1S/C13H13NO3/c1-13(2)11-9(10(16)12(13)17)7-4-3-6(15)5-8(7)14-11/h3-5,12,14-15,17H,1-2H3/t12-/m0/s1
InChIKey: YVCJAXRJLMHQET-LBPRGKRZSA-N
Reference
Indole Alkaloids and Quassinoids from the Stems of <i>Brucea mollis</i>
PubChem CID: 56833857
LOTUS: LTS0076709
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Brucea mollis | Brucea | Simaroubaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 231.251
TPSA？: 73.32
MolLogP？: 1.7082999999999997
Number of H-Donors: 3
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 |