8alpha-Acetoxyachillin

Details

• Internal ID: 92bb3703-6574-4bd5-871e-c2c1de9dea2b
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: [(3R,3aS,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
• SMILES (Canonical): CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1[C@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)OC(=O)C
• InChI: InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3/t9-,12+,14+,15+,16-/m1/s1
• InChI Key: QONYNSMAVSRIRD-NOGGTJNGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₅
• Molecular Weight: 304.34 g/mol
• Exact Mass: 304.13107373 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 1.20

Synonyms

• CHEMBL2270092

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.41%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.41%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.93%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.18%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.10%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.20%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.72%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.77%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.32%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.19%	93.65%
CHEMBL4072	P07858	Cathepsin B	80.86%	93.67%

Plants that contains it

• Seriphidium leucodes

Cross-Links

• PubChem: 76330509
• LOTUS: LTS0074583
• wikiData: Q105225021