Methyl 2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoate

Details

• Internal ID: 765870d1-9752-4db1-b102-277265b953b5
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: methyl 2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoate
• SMILES (Canonical): CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C(=O)OC
• SMILES (Isomeric): CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C(=O)OC
• InChI: InChI=1S/C15H14O5/c1-10(15(17)18-2)7-8-19-12-5-3-11-4-6-14(16)20-13(11)9-12/h3-7,9H,8H2,1-2H3
• InChI Key: SBIVFAIMPAXKOI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.8593	85.93%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6890	68.90%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8577	85.77%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6582	65.82%
P-glycoprotein inhibitior	-	0.5505	55.05%
P-glycoprotein substrate	-	0.8521	85.21%
CYP3A4 substrate	-	0.5184	51.84%
CYP2C9 substrate	-	0.6435	64.35%
CYP2D6 substrate	-	0.8752	87.52%
CYP3A4 inhibition	-	0.5468	54.68%
CYP2C9 inhibition	+	0.5310	53.10%
CYP2C19 inhibition	+	0.8060	80.60%
CYP2D6 inhibition	-	0.7608	76.08%
CYP1A2 inhibition	+	0.9139	91.39%
CYP2C8 inhibition	-	0.7122	71.22%
CYP inhibitory promiscuity	+	0.8599	85.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.7053	70.53%
Eye corrosion	-	0.9486	94.86%
Eye irritation	-	0.6870	68.70%
Skin irritation	-	0.7631	76.31%
Skin corrosion	-	0.9776	97.76%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7434	74.34%
Micronuclear	+	0.5874	58.74%
Hepatotoxicity	-	0.5083	50.83%
skin sensitisation	-	0.7949	79.49%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5372	53.72%
Acute Oral Toxicity (c)	III	0.6093	60.93%
Estrogen receptor binding	+	0.8472	84.72%
Androgen receptor binding	+	0.7293	72.93%
Thyroid receptor binding	-	0.6458	64.58%
Glucocorticoid receptor binding	+	0.7884	78.84%
Aromatase binding	+	0.7760	77.60%
PPAR gamma	+	0.5660	56.60%
Honey bee toxicity	-	0.8953	89.53%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9883	98.83%

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	97.91%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.03%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.73%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	93.12%	94.73%
CHEMBL4208	P20618	Proteasome component C5	92.74%	90.00%
CHEMBL2581	P07339	Cathepsin D	88.82%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.81%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.60%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.55%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.11%	81.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.37%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.27%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.81%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.72%	99.23%

Plants that contains it

• Coleonema calycinum

Cross-Links

• PubChem: 595630
• LOTUS: LTS0148454
• wikiData: Q105249479