6-Isobutyryl-5,7-dimethoxy-2,2-dimethylbenzopyran

Details

• Internal ID: b59acd6b-19ee-4c4e-a706-995693048f71
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-2-methylpropan-1-one
• SMILES (Canonical): CC(C)C(=O)C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC
• SMILES (Isomeric): CC(C)C(=O)C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC
• InChI: InChI=1S/C17H22O4/c1-10(2)15(18)14-13(19-5)9-12-11(16(14)20-6)7-8-17(3,4)21-12/h7-10H,1-6H3
• InChI Key: TXAQIOZLMJJXGS-UHFFFAOYSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.50

Synonyms

• 6-Isobutyryl-5,7-dimethoxy-2,2-dimethyl-benzopyran
• SCHEMBL3701446
• CHEMBL4174516
• 1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-2-methylpropan-1-one
• 1-(5,7-Dimethoxy-2,2-dimethyl-2H-chromen-6-yl)-2-methyl-propan-1-one
• 1-(5,7-dimethoxy-2,2-dimethyl-2H-chromen-6-yl)-2-methylpropan-1-one
• 1-propanone, 1-(5,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-2-methyl-
• InChI=1/C17H22O4/c1-10(2)15(18)14-13(19-5)9-12-11(16(14)20-6)7-8-17(3,4)21-12/h7-10H,1-6H

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	98.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.36%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.86%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.97%	85.14%
CHEMBL4208	P20618	Proteasome component C5	88.12%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	86.70%	90.20%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.96%	91.07%
CHEMBL2535	P11166	Glucose transporter	85.55%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.49%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.11%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.60%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.98%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.34%	94.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.05%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.47%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.08%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.15%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	80.25%	94.73%

Plants that contains it

• Hypericum polyanthemum

Cross-Links

• PubChem: 637410
• LOTUS: LTS0158209
• wikiData: Q105266347