5-Methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid

Details

• Internal ID: 18083f6f-72c0-40d9-8603-07d745453019
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid
• SMILES (Canonical): CC1=CC2CC=C(C2C(C1=O)CC(C)C)C(=O)O
• SMILES (Isomeric): CC1=CC2CC=C(C2C(C1=O)CC(C)C)C(=O)O
• InChI: InChI=1S/C15H20O3/c1-8(2)6-12-13-10(7-9(3)14(12)16)4-5-11(13)15(17)18/h5,7-8,10,12-13H,4,6H2,1-3H3,(H,17,18)
• InChI Key: PAAFIIOBYWWYMS-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): 54.40 Ų
• XlogP: 2.60

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
CHEMBL2581	P07339	Cathepsin D	93.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.21%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.66%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.65%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.44%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.57%	93.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.29%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	81.23%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.75%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.54%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.53%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85145188
• LOTUS: LTS0103297
• wikiData: Q105204315