Methyl 8-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate

Details

• Internal ID: 2732b9a7-9f84-4e7c-977e-07793a5e77c6
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: methyl 8-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
• InChI: InChI=1S/C13H16O4/c1-13(2)5-4-8-6-9(12(15)16-3)7-10(14)11(8)17-13/h6-7,14H,4-5H2,1-3H3
• InChI Key: CCSJJRWJXILAAC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₄
• Molecular Weight: 236.26 g/mol
• Exact Mass: 236.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.67%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.76%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.15%	91.07%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	85.02%	91.79%
CHEMBL2535	P11166	Glucose transporter	84.20%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.17%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.15%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.52%	96.38%
CHEMBL2581	P07339	Cathepsin D	82.32%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.56%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	80.34%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	80.10%	91.19%

Plants that contains it

• Piper aduncum

Cross-Links

• PubChem: 162989863
• LOTUS: LTS0160876
• wikiData: Q104953811