[1-(6,7-Dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate

Details

• Internal ID: eb1aa42e-8be1-418f-9973-8fa580659fec
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: [1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate
• InChI: InChI=1S/C18H18O7/c1-9(2)15(21)18(24-10(3)19)14-16-11(6-7-13(20)25-16)8-12(22-4)17(14)23-5/h6-8,18H,1H2,2-5H3
• InChI Key: BKFJPWUZRRQLAM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₇
• Molecular Weight: 346.30 g/mol
• Exact Mass: 346.10525291 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.56
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9821	98.21%
Caco-2	+	0.6861	68.61%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5710	57.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9191	91.91%
OATP1B3 inhibitior	+	0.9762	97.62%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7260	72.60%
P-glycoprotein inhibitior	+	0.6514	65.14%
P-glycoprotein substrate	-	0.8338	83.38%
CYP3A4 substrate	+	0.5270	52.70%
CYP2C9 substrate	-	0.8114	81.14%
CYP2D6 substrate	-	0.8681	86.81%
CYP3A4 inhibition	+	0.6182	61.82%
CYP2C9 inhibition	-	0.9096	90.96%
CYP2C19 inhibition	+	0.6592	65.92%
CYP2D6 inhibition	-	0.9473	94.73%
CYP1A2 inhibition	+	0.8326	83.26%
CYP2C8 inhibition	+	0.4601	46.01%
CYP inhibitory promiscuity	+	0.7247	72.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5719	57.19%
Eye corrosion	-	0.9773	97.73%
Eye irritation	-	0.7918	79.18%
Skin irritation	-	0.7519	75.19%
Skin corrosion	-	0.9741	97.41%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3642	36.42%
Micronuclear	+	0.7559	75.59%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7904	79.04%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6323	63.23%
Acute Oral Toxicity (c)	II	0.6254	62.54%
Estrogen receptor binding	+	0.7959	79.59%
Androgen receptor binding	+	0.7417	74.17%
Thyroid receptor binding	-	0.5319	53.19%
Glucocorticoid receptor binding	+	0.6873	68.73%
Aromatase binding	+	0.5449	54.49%
PPAR gamma	+	0.7835	78.35%
Honey bee toxicity	-	0.8323	83.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6149	61.49%
Fish aquatic toxicity	+	0.9947	99.47%

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	95.37%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.77%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.63%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.93%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.76%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.46%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.98%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.16%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.56%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.90%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.70%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	83.38%	90.20%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.98%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.67%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	81.61%	94.73%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.07%	92.29%

Plants that contains it

• Leionema coxii

Cross-Links

• PubChem: 15730551
• LOTUS: LTS0099566
• wikiData: Q104937542