1-(2,6-Dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one

Details

• Internal ID: 1e506344-f905-465f-84fa-8c778cdae24f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 1-(2,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one
• SMILES (Canonical): COC1=CC(C(C(=C1)O)C(=O)C=CC2=CC=CC=C2)O
• SMILES (Isomeric): COC1=CC(C(C(=C1)O)C(=O)C=CC2=CC=CC=C2)O
• InChI: InChI=1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-10,14,16,18-19H,1H3
• InChI Key: JYKQJAUWHLNCIH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₄
• Molecular Weight: 272.29 g/mol
• Exact Mass: 272.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.10

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	98.30%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.63%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.44%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.13%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.09%	94.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.58%	96.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.03%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	89.91%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	87.21%	83.82%
CHEMBL2581	P07339	Cathepsin D	85.15%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.23%	95.50%
CHEMBL5028	O14672	ADAM10	81.75%	97.50%

Plants that contains it

• Piper aduncum

Cross-Links

• PubChem: 162843791
• LOTUS: LTS0102872
• wikiData: Q104170005