Bruceolline N
AlkaPlorer ID: AK042474
Synonym: None
IUPAC Name: (3R)-3-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-2-one
Structure
SMILES: CC(C)(O)[C@@H](O)C[C@]1(O)C(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C21
InChI: InChI=1S/C19H27NO9/c1-18(2,27)12(22)7-19(28)9-5-3-4-6-10(9)20(17(19)26)16-15(25)14(24)13(23)11(8-21)29-16/h3-6,11-16,21-25,27-28H,7-8H2,1-2H3/t11-,12+,13-,14+,15-,16-,19-/m1/s1
InChIKey: QKHYSKWZRQYVRE-JYHHGOMKSA-N
Reference
Indole Alkaloids and Quassinoids from the Stems of <i>Brucea mollis</i>
PubChem CID: 56833961
LOTUS: LTS0114974
NPASS: NPC129624
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Brucea mollis | Brucea | Simaroubaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 413.42300000000006
TPSA？: 171.14999999999998
MolLogP？: -2.457399999999998
Number of H-Donors: 7
Number of H-Acceptors: 9
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 |