(1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid

Details

• Internal ID: c9260e8b-037a-43c7-9242-0f0ca1192045
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid
• SMILES (Canonical): CC1=C(C(C(=C)C1=O)C(=O)O)C(C)C
• SMILES (Isomeric): CC1=C([C@@H](C(=C)C1=O)C(=O)O)C(C)C
• InChI: InChI=1S/C11H14O3/c1-5(2)8-6(3)10(12)7(4)9(8)11(13)14/h5,9H,4H2,1-3H3,(H,13,14)/t9-/m1/s1
• InChI Key: TZYRKABFSHPLIU-SECBINFHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.50

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	93.14%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.53%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.46%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.56%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.09%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.92%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.47%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163113844
• LOTUS: LTS0191601
• wikiData: Q105268491