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

Details

• Internal ID: 038d15ea-293f-4cbe-9a3e-002e1f829f7d
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: [1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] 2-methylpropanoate
• InChI: InChI=1S/C20H22O7/c1-10(2)16(22)19(27-20(23)11(3)4)15-17-12(7-8-14(21)26-17)9-13(24-5)18(15)25-6/h7-9,11,19H,1H2,2-6H3
• InChI Key: LUCNKHZKYQWUHH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₇
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.13655304 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.20
• 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	+	0.9845	98.45%
Caco-2	+	0.6940	69.40%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6393	63.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9084	90.84%
OATP1B3 inhibitior	+	0.9694	96.94%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6204	62.04%
P-glycoprotein inhibitior	+	0.8239	82.39%
P-glycoprotein substrate	-	0.7957	79.57%
CYP3A4 substrate	+	0.5445	54.45%
CYP2C9 substrate	-	0.7943	79.43%
CYP2D6 substrate	-	0.8707	87.07%
CYP3A4 inhibition	+	0.6069	60.69%
CYP2C9 inhibition	-	0.7135	71.35%
CYP2C19 inhibition	+	0.7987	79.87%
CYP2D6 inhibition	-	0.9004	90.04%
CYP1A2 inhibition	+	0.8438	84.38%
CYP2C8 inhibition	+	0.4624	46.24%
CYP inhibitory promiscuity	+	0.7392	73.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5727	57.27%
Eye corrosion	-	0.9786	97.86%
Eye irritation	-	0.8393	83.93%
Skin irritation	-	0.7809	78.09%
Skin corrosion	-	0.9720	97.20%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6762	67.62%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5553	55.53%
skin sensitisation	-	0.7612	76.12%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6280	62.80%
Acute Oral Toxicity (c)	III	0.4811	48.11%
Estrogen receptor binding	+	0.8484	84.84%
Androgen receptor binding	+	0.7485	74.85%
Thyroid receptor binding	+	0.5317	53.17%
Glucocorticoid receptor binding	+	0.7375	73.75%
Aromatase binding	+	0.5604	56.04%
PPAR gamma	+	0.7302	73.02%
Honey bee toxicity	-	0.8204	82.04%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5949	59.49%
Fish aquatic toxicity	+	0.9964	99.64%

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	96.31%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.11%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.06%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.37%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.29%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.34%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.69%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.50%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.98%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.33%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.88%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.51%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.07%	90.71%
CHEMBL2535	P11166	Glucose transporter	81.96%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	81.32%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.26%	97.21%

Plants that contains it

• Leionema coxii

Cross-Links

• PubChem: 15730552
• LOTUS: LTS0199368
• wikiData: Q105157319