(4Z,8Z,11S)-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one

Details

• Internal ID: 212a3241-c7df-4de1-90e3-f4b3c0de6ab6
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (4Z,8Z,11S)-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
• SMILES (Canonical): CC1=CCCC2=CC(CC(=CCC1)C)OC2=O
• SMILES (Isomeric): C/C/1=C/CCC2=C[C@H](C/C(=C\CC1)/C)OC2=O
• InChI: InChI=1S/C15H20O2/c1-11-5-3-7-12(2)9-14-10-13(8-4-6-11)15(16)17-14/h6-7,10,14H,3-5,8-9H2,1-2H3/b11-6-,12-7-/t14-/m0/s1
• InChI Key: JOQILOMKLDOWGX-AVJFBDHLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.90

Synonyms

There are no found synonyms.

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.28%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.34%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.20%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.16%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.27%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.30%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	82.29%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.51%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.83%	96.09%

Plants that contains it

• Aristolochia cucurbitifolia
• Aristolochia kaempferi
• Aristolochia manshuriensis
• Aristolochia mollissima

Cross-Links

• PubChem: 101032442
• LOTUS: LTS0164405
• wikiData: Q105132478