Methyl 5-hydroxy-2,2,7-trimethylchromene-6-carboxylate

Details

• Internal ID: 3009b0a8-f369-4a1a-974f-ae906f653997
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: methyl 5-hydroxy-2,2,7-trimethylchromene-6-carboxylate
• SMILES (Canonical): CC1=CC2=C(C=CC(O2)(C)C)C(=C1C(=O)OC)O
• SMILES (Isomeric): CC1=CC2=C(C=CC(O2)(C)C)C(=C1C(=O)OC)O
• InChI: InChI=1S/C14H16O4/c1-8-7-10-9(5-6-14(2,3)18-10)12(15)11(8)13(16)17-4/h5-7,15H,1-4H3
• InChI Key: HXBXAZKZXIKRDT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.27 g/mol
• Exact Mass: 248.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.30

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	98.47%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.18%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.60%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.72%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.23%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.48%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.14%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.74%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.20%	98.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.07%	94.42%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.36%	89.00%

Plants that contains it

• Peperomia serpens
• Peperomia villipetiola

Cross-Links

• PubChem: 11299632
• LOTUS: LTS0169050
• wikiData: Q105034909