3,7-Dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

Details

• Internal ID: 931be103-4472-46d5-8449-7e945622f1f5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Xanthanolides
• IUPAC Name: 3,7-dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
• SMILES (Canonical): CC1CC2C(CC=C1C=CC(=O)C)C(C(=O)O2)C
• SMILES (Isomeric): CC1CC2C(CC=C1C=CC(=O)C)C(C(=O)O2)C
• InChI: InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,11,13-14H,7-8H2,1-3H3
• InChI Key: OJOBWKNNIJPJRN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.86%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.35%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.90%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.69%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.15%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.82%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.07%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.67%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	80.34%	91.19%

Plants that contains it

• Xanthium strumarium

Cross-Links

• PubChem: 72824308
• LOTUS: LTS0207893
• wikiData: Q105193175