2,2-Dimethylchromene-5-carboxylic acid

Details

• Internal ID: 7728a310-77ed-4d9e-8a21-e22b83c16983
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 2,2-dimethylchromene-5-carboxylic acid
• SMILES (Canonical): CC1(C=CC2=C(C=CC=C2O1)C(=O)O)C
• SMILES (Isomeric): CC1(C=CC2=C(C=CC=C2O1)C(=O)O)C
• InChI: InChI=1S/C12H12O3/c1-12(2)7-6-8-9(11(13)14)4-3-5-10(8)15-12/h3-7H,1-2H3,(H,13,14)
• InChI Key: NIJGYQOZSCMMDG-UHFFFAOYSA-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): 46.50 Ų
• XlogP: 2.40

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
CHEMBL1293294	P51151	Ras-related protein Rab-9A	93.38%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.22%	81.11%
CHEMBL2581	P07339	Cathepsin D	92.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.45%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.52%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.14%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.26%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.96%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.84%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.53%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.13%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	84.40%	94.73%

Plants that contains it

• Bhesa paniculata

Cross-Links

• PubChem: 101919791
• LOTUS: LTS0158146
• wikiData: Q105179837