4H-1-Benzopyran-4-one, 2,3-dihydro-6,7-dimethoxy-2,2-dimethyl-

Details

• Internal ID: a75c2218-d528-4080-b763-d982aa38fff5
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 6,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one
• InChI: InChI=1S/C13H16O4/c1-13(2)7-9(14)8-5-11(15-3)12(16-4)6-10(8)17-13/h5-6H,7H2,1-4H3
• InChI Key: OMWVNQFGCGNZHE-UHFFFAOYSA-N
• Popularity: 4 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): 44.80 Ų
• XlogP: 1.90

Synonyms

• 6,7-Dimethoxy-2,2-Dimethyl-4-Chloromanone
• 6,7-Dimethoxy-2,2-dimethyl-4-chromanone
• 4H-1-Benzopyran-4-one, 2,3-dihydro-6,7-dimethoxy-2,2-dimethyl-
• 2,2-Dimethyl-6,7-dimethoxy-4-chromanone
• 6,7-dimethoxy-2,2-dimethylchroman-4-one
• 6,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one
• 6,7-Dimethoxy-2,2-dimethyl-chroman-4-one
• EINECS 265-726-4
• Maybridge4_002955
• Oprea1_775581
• SCHEMBL4243740
• DTXSID0070312
• HMS1529G07
• 2,3-Dihydro-6,7-dimethoxy-2,2-dimethyl-4H-1-benzopyran-4-one
• AKOS015916683
• CCG-249273
• FT-0766775
• 6-methoxy-7-methoxy-2,2-dimethyl-4-chromanone
• 6,7-Dimethoxy-2,2-dimethyl-4-chromanone, 98%
• BRD-K72777839-001-01-6
• 6,7-Dimethoxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one #
• 4H-1-Benzopyran-4-one, 2,3-dihydro-6,7-dimethoxy-2,2,-dimethyl-
• 6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• InChI=1/C13H16O4/c1-13(2)7-9(14)8-5-11(15-3)12(16-4)6-10(8)17-13/h5-6H,7H2,1-4H

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
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.03%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.41%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.32%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.54%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.33%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.00%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.83%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.53%	97.14%
CHEMBL4208	P20618	Proteasome component C5	85.01%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.39%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.35%	89.00%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	81.03%	92.38%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.76%	95.53%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.00%	82.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 103373
• LOTUS: LTS0102413
• wikiData: Q77384846