8-Methoxybutin

Details

• Internal ID: 79ac4bc5-0e5c-4175-8422-357d62af2786
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-7-hydroxy-8-methoxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): COC1=C(C=CC2=C1OC(CC2=O)C3=CC(=C(C=C3)O)O)O
• SMILES (Isomeric): COC1=C(C=CC2=C1OC(CC2=O)C3=CC(=C(C=C3)O)O)O
• InChI: InChI=1S/C16H14O6/c1-21-16-11(18)5-3-9-12(19)7-14(22-15(9)16)8-2-4-10(17)13(20)6-8/h2-6,14,17-18,20H,7H2,1H3
• InChI Key: QTTYVGOKKRMQEG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 1.80

Synonyms

• SCHEMBL22397665
• LMPK12140096

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	98.86%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.42%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.51%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.13%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.04%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.91%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.47%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.95%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.42%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.30%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.27%	94.00%
CHEMBL2535	P11166	Glucose transporter	83.11%	98.75%
CHEMBL4208	P20618	Proteasome component C5	82.33%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.89%	95.89%

Plants that contains it

• Coreopsis grandiflora

Cross-Links

• PubChem: 42607836
• LOTUS: LTS0035133
• wikiData: Q105227928