4,5-Epoxyartemisinic acid

Details

• Internal ID: 57cf4459-f132-4db6-81d3-cba7fec6f72c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(1aR,3aS,4R,7R,7aS,7bS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid
• SMILES (Canonical): CC1CCC(C2C1CCC3(C2O3)C)C(=C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@H]([C@@H]2[C@H]1CC[C@@]3([C@H]2O3)C)C(=C)C(=O)O
• InChI: InChI=1S/C15H22O3/c1-8-4-5-11(9(2)14(16)17)12-10(8)6-7-15(3)13(12)18-15/h8,10-13H,2,4-7H2,1,3H3,(H,16,17)/t8-,10+,11+,12+,13+,15-/m1/s1
• InChI Key: CQNNGKUJKJXDCO-IEFGFUDGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 3.00

Synonyms

• 92466-31-4
• 2-[(1aR,3aS,4R,7R,7aS,7bS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid
• AKOS032961710
• FS-9157

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.03%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.99%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.41%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.05%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.40%	96.38%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.28%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.52%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.03%	97.25%

Plants that contains it

• Artemisia annua
• Sophora leachiana

Cross-Links

• PubChem: 21575635
• LOTUS: LTS0121118
• wikiData: Q105137206