CID 5458876

Details

• Internal ID: a611e885-66eb-422c-841d-10d79e3c9f5e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4S,5R,8S,9R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
• 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
• InChI Key: BLUAFEHZUWYNDE-GEURJLFFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 2.80

Synonyms

• NCGC00160207-01
• CHEMBL9903
• NCGC00160207-02
• (5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	158.5 nM	Potency	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	354.8 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.31%	97.25%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.09%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.81%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.63%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.00%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.80%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.69%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.52%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.70%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	82.51%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.02%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.69%	86.33%
CHEMBL1871	P10275	Androgen Receptor	80.85%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.45%	99.23%

Plants that contains it

• Artemisia annua
• Artemisia carvifolia

Cross-Links

• PubChem: 5458876
• NPASS: NPC136409