7-(4-Hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one

Details

• Internal ID: 9260b30c-6357-40f9-95ed-6acb8c4eec9b
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
• SMILES (Canonical): COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC=CC=C2)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC=CC=C2)O
• InChI: InChI=1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)9-5-6-10-18(21)13-11-16-7-3-2-4-8-16/h2-4,6-8,10,12,14-15,22H,5,9,11,13H2,1H3
• InChI Key: NOHMOWQGVDSLNY-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₃
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.50

Synonyms

• DTXSID001213529
• 7-(4-Hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
• 7-(4'-hydroxy-3'-methoxyphenyl)-1-phenylhept-4-en-3-one

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	96.93%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.66%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.75%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.53%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.92%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.31%	95.50%
CHEMBL2581	P07339	Cathepsin D	91.01%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	90.49%	90.20%
CHEMBL2535	P11166	Glucose transporter	89.33%	98.75%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.07%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.89%	94.45%

Plants that contains it

• Alpinia conchigera
• Alpinia officinarum

Cross-Links

• PubChem: 3061705
• LOTUS: LTS0070941
• wikiData: Q105182584