[2-(2,2-Dimethylchromen-6-yl)-2-oxoethyl] 2-methylpropanoate

Details

• Internal ID: a6484aac-93b6-4fef-bf92-b68929136ae4
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: [2-(2,2-dimethylchromen-6-yl)-2-oxoethyl] 2-methylpropanoate
• InChI: InChI=1S/C17H20O4/c1-11(2)16(19)20-10-14(18)12-5-6-15-13(9-12)7-8-17(3,4)21-15/h5-9,11H,10H2,1-4H3
• InChI Key: XKLCTVOAEWXBIH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₄
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.13615911 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.25
• H-Bond Acceptor: 4
• 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	+	0.9791	97.91%
Caco-2	+	0.8236	82.36%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8186	81.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9089	90.89%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6215	62.15%
P-glycoprotein inhibitior	-	0.7559	75.59%
P-glycoprotein substrate	-	0.7988	79.88%
CYP3A4 substrate	+	0.5189	51.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8558	85.58%
CYP3A4 inhibition	-	0.5351	53.51%
CYP2C9 inhibition	+	0.8281	82.81%
CYP2C19 inhibition	+	0.8003	80.03%
CYP2D6 inhibition	-	0.8895	88.95%
CYP1A2 inhibition	+	0.7493	74.93%
CYP2C8 inhibition	+	0.4606	46.06%
CYP inhibitory promiscuity	+	0.8288	82.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6003	60.03%
Eye corrosion	-	0.9754	97.54%
Eye irritation	-	0.6263	62.63%
Skin irritation	-	0.8473	84.73%
Skin corrosion	-	0.9628	96.28%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3646	36.46%
Micronuclear	-	0.6999	69.99%
Hepatotoxicity	-	0.6194	61.94%
skin sensitisation	+	0.5059	50.59%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6403	64.03%
Acute Oral Toxicity (c)	III	0.6432	64.32%
Estrogen receptor binding	+	0.7734	77.34%
Androgen receptor binding	+	0.5586	55.86%
Thyroid receptor binding	-	0.5562	55.62%
Glucocorticoid receptor binding	-	0.4666	46.66%
Aromatase binding	+	0.7853	78.53%
PPAR gamma	-	0.5407	54.07%
Honey bee toxicity	-	0.9177	91.77%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6252	62.52%
Fish aquatic toxicity	+	0.9623	96.23%

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	96.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.30%	96.09%
CHEMBL4208	P20618	Proteasome component C5	93.38%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.34%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.01%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.10%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.84%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.32%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.99%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.74%	95.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.68%	90.24%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.55%	94.80%

Plants that contains it

• Arnica sachalinensis

Cross-Links

• PubChem: 15172604
• LOTUS: LTS0018318
• wikiData: Q105329546