Bruceolline F
AlkaPlorer ID: AK030150
Synonym: None
IUPAC Name: (2R,3R,4S,5S,6R)-2-[3-[(2S)-2,3-dihydroxy-3-methylbutyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
Structure
SMILES: CC(C)(O)[C@@H](O)CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C12
InChI: InChI=1S/C19H27NO7/c1-19(2,26)14(22)7-10-8-20(12-6-4-3-5-11(10)12)18-17(25)16(24)15(23)13(9-21)27-18/h3-6,8,13-18,21-26H,7,9H2,1-2H3/t13-,14+,15-,16+,17-,18-/m1/s1
InChIKey: NJNIHOLHKRAEFY-UCIFAOBLSA-N
Reference
Indole Alkaloids and Quassinoids from the Stems of <i>Brucea mollis</i>
PubChem CID: 38355088
LOTUS: LTS0068088
SuperNatural Ⅲ: SN0247282-05
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Brucea mollis | Brucea | Simaroubaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 381.42500000000007
TPSA？: 135.54000000000002
MolLogP？: -0.712
Number of H-Donors: 6
Number of H-Acceptors: 8
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 |