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

Details

• Internal ID: 5dd9f6d8-a740-48ca-b057-8a9ec52efe03
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: [1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] propanoate
• InChI: InChI=1S/C19H20O7/c1-6-13(20)25-19(16(22)10(2)3)15-17-11(7-8-14(21)26-17)9-12(23-4)18(15)24-5/h7-9,19H,2,6H2,1,3-5H3
• InChI Key: UASDBNCEGOBSLQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₇
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.12090297 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9844	98.44%
Caco-2	+	0.6909	69.09%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6063	60.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8996	89.96%
OATP1B3 inhibitior	+	0.9603	96.03%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7823	78.23%
P-glycoprotein inhibitior	+	0.7358	73.58%
P-glycoprotein substrate	-	0.6881	68.81%
CYP3A4 substrate	+	0.5462	54.62%
CYP2C9 substrate	-	0.7943	79.43%
CYP2D6 substrate	-	0.8525	85.25%
CYP3A4 inhibition	-	0.5148	51.48%
CYP2C9 inhibition	-	0.7680	76.80%
CYP2C19 inhibition	+	0.7308	73.08%
CYP2D6 inhibition	-	0.9288	92.88%
CYP1A2 inhibition	+	0.5596	55.96%
CYP2C8 inhibition	+	0.6218	62.18%
CYP inhibitory promiscuity	+	0.7666	76.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6350	63.50%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.8468	84.68%
Skin irritation	-	0.8146	81.46%
Skin corrosion	-	0.9680	96.80%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6843	68.43%
Micronuclear	+	0.6577	65.77%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7435	74.35%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8249	82.49%
Acute Oral Toxicity (c)	II	0.4473	44.73%
Estrogen receptor binding	+	0.7467	74.67%
Androgen receptor binding	+	0.7250	72.50%
Thyroid receptor binding	+	0.5356	53.56%
Glucocorticoid receptor binding	+	0.7134	71.34%
Aromatase binding	+	0.5602	56.02%
PPAR gamma	+	0.6771	67.71%
Honey bee toxicity	-	0.8580	85.80%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5149	51.49%
Fish aquatic toxicity	+	0.9919	99.19%

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	93.88%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.19%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.05%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.70%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.54%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.47%	96.95%
CHEMBL2581	P07339	Cathepsin D	91.58%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.94%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.38%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.34%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.16%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.19%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.53%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.25%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	82.03%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.95%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.81%	90.71%

Plants that contains it

• Leionema coxii

Cross-Links

• PubChem: 15730554
• LOTUS: LTS0026468
• wikiData: Q105269015