[2-(2,2-Dimethylchromen-6-yl)-2-oxoethyl] 3-methylbutanoate

Details

• Internal ID: 4ed27bf0-99b1-41ee-adf3-ad72b02c3f28
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: [2-(2,2-dimethylchromen-6-yl)-2-oxoethyl] 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OCC(=O)C1=CC2=C(C=C1)OC(C=C2)(C)C
• SMILES (Isomeric): CC(C)CC(=O)OCC(=O)C1=CC2=C(C=C1)OC(C=C2)(C)C
• InChI: InChI=1S/C18H22O4/c1-12(2)9-17(20)21-11-15(19)13-5-6-16-14(10-13)7-8-18(3,4)22-16/h5-8,10,12H,9,11H2,1-4H3
• InChI Key: LWEWBJBCVIWDLH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₄
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.64
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

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	+	0.7516	75.16%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8339	83.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9036	90.36%
OATP1B3 inhibitior	+	0.9281	92.81%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6399	63.99%
P-glycoprotein inhibitior	-	0.6372	63.72%
P-glycoprotein substrate	-	0.7035	70.35%
CYP3A4 substrate	+	0.5436	54.36%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8374	83.74%
CYP3A4 inhibition	+	0.6114	61.14%
CYP2C9 inhibition	+	0.7570	75.70%
CYP2C19 inhibition	+	0.7541	75.41%
CYP2D6 inhibition	-	0.8467	84.67%
CYP1A2 inhibition	+	0.7202	72.02%
CYP2C8 inhibition	+	0.4882	48.82%
CYP inhibitory promiscuity	+	0.7877	78.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5780	57.80%
Eye corrosion	-	0.9750	97.50%
Eye irritation	-	0.7601	76.01%
Skin irritation	-	0.8589	85.89%
Skin corrosion	-	0.9646	96.46%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6848	68.48%
Micronuclear	-	0.7158	71.58%
Hepatotoxicity	-	0.5569	55.69%
skin sensitisation	-	0.5321	53.21%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6140	61.40%
Acute Oral Toxicity (c)	III	0.6249	62.49%
Estrogen receptor binding	+	0.5280	52.80%
Androgen receptor binding	-	0.6056	60.56%
Thyroid receptor binding	-	0.6671	66.71%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.7498	74.98%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9284	92.84%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6202	62.02%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.85%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.87%	86.33%
CHEMBL4208	P20618	Proteasome component C5	91.71%	90.00%
CHEMBL2581	P07339	Cathepsin D	90.71%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.14%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.24%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.73%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	83.59%	94.73%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.09%	95.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.98%	89.67%
CHEMBL4040	P28482	MAP kinase ERK2	80.65%	83.82%

Plants that contains it

• Arnica sachalinensis

Cross-Links

• PubChem: 15172605
• LOTUS: LTS0215813
• wikiData: Q105158237