8-(4-Hydroxy-3-methylbut-2-enyl)-7-methoxychromen-2-one

Details

• Internal ID: 04904edb-3a4e-44b2-b2df-db2cfba8acab
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxychromen-2-one
• SMILES (Canonical): CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)CO
• SMILES (Isomeric): CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)CO
• InChI: InChI=1S/C15H16O4/c1-10(9-16)3-6-12-13(18-2)7-4-11-5-8-14(17)19-15(11)12/h3-5,7-8,16H,6,9H2,1-2H3
• InChI Key: NYBDJZVNEBTWCZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.60

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
CHEMBL1255126	O15151	Protein Mdm4	90.85%	90.20%
CHEMBL2581	P07339	Cathepsin D	90.41%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.85%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.94%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.24%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	85.21%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.99%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.64%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.19%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.35%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.42%	99.23%
CHEMBL2535	P11166	Glucose transporter	81.94%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.77%	96.00%

Plants that contains it

• Ipomoea nil
• Micromelum minutum

Cross-Links

• PubChem: 85248235
• LOTUS: LTS0166993
• wikiData: Q105181524