(2S)-2,6-dimethyl-1-oxo-2,3-dihydroindene-4-carboxylic acid

Details

• Internal ID: 8a6aad6d-708f-41b4-8e45-1d3c846f89be
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: (2S)-2,6-dimethyl-1-oxo-2,3-dihydroindene-4-carboxylic acid
• SMILES (Canonical): CC1CC2=C(C1=O)C=C(C=C2C(=O)O)C
• SMILES (Isomeric): C[C@H]1CC2=C(C1=O)C=C(C=C2C(=O)O)C
• InChI: InChI=1S/C12H12O3/c1-6-3-9-8(5-7(2)11(9)13)10(4-6)12(14)15/h3-4,7H,5H2,1-2H3,(H,14,15)/t7-/m0/s1
• InChI Key: ASNYCVAGBSOWNP-ZETCQYMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₃
• Molecular Weight: 204.22 g/mol
• Exact Mass: 204.078644241 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.10

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	94.37%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.89%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.83%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.30%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.62%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.70%	93.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.96%	93.03%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.77%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.66%	86.33%
CHEMBL2535	P11166	Glucose transporter	81.67%	98.75%
CHEMBL1811	P34995	Prostanoid EP1 receptor	81.17%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.56%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.37%	90.71%

Plants that contains it

• Croton steenkampianus

Cross-Links

• PubChem: 162916216
• LOTUS: LTS0120897
• wikiData: Q104917959