De-O-methylacetovanillochromene

Details

• Internal ID: b0b2ad01-678c-47c3-8220-2010c388f356
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 1-(8-hydroxy-2,2-dimethylchromen-6-yl)ethanone
• SMILES (Canonical): CC(=O)C1=CC2=C(C(=C1)O)OC(C=C2)(C)C
• SMILES (Isomeric): CC(=O)C1=CC2=C(C(=C1)O)OC(C=C2)(C)C
• InChI: InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)11(15)7-10/h4-7,15H,1-3H3
• InChI Key: ZGQPPXFOPXPHJR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₃
• Molecular Weight: 218.25 g/mol
• Exact Mass: 218.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.20

Synonyms

• 67667-62-3
• 1-(8-HYDROXY-2,2-DIMETHYLCHROMEN-6-YL)ETHANONE
• 1-(8-Hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethanone
• 1-(8-Hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one
• AKOS032948498
• FS-8950
• 6-acetyl-8-hydroxy-2,2-dimethylchromene

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	98.17%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.13%	85.14%
CHEMBL4208	P20618	Proteasome component C5	86.92%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.86%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.76%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.27%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.58%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	80.65%	91.49%
CHEMBL340	P08684	Cytochrome P450 3A4	80.27%	91.19%

Plants that contains it

• Embelia keniensis
• Gonzalezia decurrens
• Iostephane heterophylla
• Tithonia diversifolia
• Viguiera pazensis

Cross-Links

• PubChem: 11106833
• LOTUS: LTS0061222
• wikiData: Q105375371