[(2R)-1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-1-oxobut-3-en-2-yl] acetate

Details

• Internal ID: e2799014-14be-481c-902a-76c968099045
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: [(2R)-1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-1-oxobut-3-en-2-yl] acetate
• SMILES (Canonical): CC(=C)C(C(=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C
• SMILES (Isomeric): CC(=C)[C@H](C(=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C
• InChI: InChI=1S/C17H16O6/c1-9(2)16(22-10(3)18)15(20)14-12(21-4)7-5-11-6-8-13(19)23-17(11)14/h5-8,16H,1H2,2-4H3/t16-/m1/s1
• InChI Key: PWZCTZXQVMKBEW-MRXNPFEDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₆
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.09468823 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 3.00

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
CHEMBL4040	P28482	MAP kinase ERK2	98.74%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.36%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.89%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	89.10%	90.20%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.58%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.17%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.75%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.71%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.51%	81.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.33%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	80.13%	94.73%

Plants that contains it

• Leionema ralstonii

Cross-Links

• PubChem: 162850464
• LOTUS: LTS0100367
• wikiData: Q105216058