Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0091
Competitor Name
Astemisinin
Synonyms
Astemisinin; Qing Hau Sau; 63968-64-9; Artemisinin,(S); NSC-369397; Artemisinin, 18; SCHEMBL60303; CHEMBL567597; BDBM36349; BLUAFEHZUWYNDE-DKGJTOOQSA-N; CID452191; AKOS015894973; (1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 282.33
Lipid-water partition coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H22O5
IUPAC Name
(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
Canonical SMILES
CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C
InChI
InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15-/m1/s1
InChIKey
BLUAFEHZUWYNDE-DKGJTOOQSA-N

The Competitor Interaction Atlas

Probe(s) Related This Competitor

ABPP Probe
Click To Hide/Show 1 Probe Related to This Competitor
Probe Name Structure Concentration Cell-system Ref
ART-yne
 Probe Info  		50 mM Human invasive breast carcinoma cells (MCF-7) [1]

Target(s) List of this Competitor

3 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
3-ketodihydrosphingosine reductase (KDSR) LDTP05476 2.10  LDD0234 
Cytochrome P450 1A1 (CYP1A1) LDTP02054 1.68  LDD0234 
Palmitoyltransferase ZDHHC6 (ZDHHC6) LDTP11994 3.32  LDD0234 
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2 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Choline transporter-like protein 1 (SLC44A1) LDTP09651 1.78  LDD0234 
Reactive oxygen species modulator 1 (ROMO1) LDTP04873 2.12  LDD0234 
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Full Information of The Labelling Profiles of This Competitor

ART-yne
 Probe Info 
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 50 mM
Quantitative Method LFQ
Competitor Name Astemisinin
Competitor Concentration 50 mM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Breast
Disease Model Invasive breast carcinoma [ICD-11:2C60]
Model Name Human invasive breast carcinoma cells (MCF-7)
Interaction Atlas ID  LDD0234  Download The Altas

References

1 Artemisinin inhibits NRas palmitoylation by targeting the protein acyltransferase ZDHHC6. Cell Chem Biol. 2022 Mar 17;29(3):530-537.e7. doi: 10.1016/j.chembiol.2021.07.012. Epub 2021 Aug 5.