Annuionone A

Details

• Internal ID: 5fbf6a49-8ee4-4607-b271-2786e60b86a2
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-3-one
• SMILES (Canonical): CC(=O)CCC1C2(CC(=O)CC1(OC2)C)C
• SMILES (Isomeric): CC(=O)CC[C@@H]1[C@@]2(CC(=O)C[C@]1(OC2)C)C
• InChI: InChI=1S/C13H20O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h11H,4-8H2,1-3H3/t11-,12-,13-/m1/s1
• InChI Key: WFJIRKYCKBTOGT-JHJVBQTASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₃
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.14124450 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 0.50

Synonyms

• (1S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-3-one
• 201288-96-2
• CHEBI:174155
• DTXSID401156113

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.16%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.59%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.05%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.32%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.02%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.09%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.19%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.45%	96.38%
CHEMBL5255	O00206	Toll-like receptor 4	82.28%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.66%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.60%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.56%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	80.78%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.50%	89.00%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 11390465
• LOTUS: LTS0184309
• wikiData: Q105303952