Methyl 8-acetyloxy-2,2-dimethylchromene-6-carboxylate

Details

• Internal ID: 4aed0cba-7ecb-401c-b194-b94e61a73202
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: methyl 8-acetyloxy-2,2-dimethylchromene-6-carboxylate
• InChI: InChI=1S/C15H16O5/c1-9(16)19-12-8-11(14(17)18-4)7-10-5-6-15(2,3)20-13(10)12/h5-8H,1-4H3
• InChI Key: BOQCKTHNWHOLGU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9864	98.64%
Caco-2	+	0.7807	78.07%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6836	68.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8616	86.16%
OATP1B3 inhibitior	+	0.9731	97.31%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4929	49.29%
P-glycoprotein inhibitior	-	0.7615	76.15%
P-glycoprotein substrate	-	0.7058	70.58%
CYP3A4 substrate	+	0.5747	57.47%
CYP2C9 substrate	-	0.5954	59.54%
CYP2D6 substrate	-	0.8448	84.48%
CYP3A4 inhibition	+	0.5975	59.75%
CYP2C9 inhibition	-	0.7316	73.16%
CYP2C19 inhibition	+	0.5078	50.78%
CYP2D6 inhibition	-	0.8384	83.84%
CYP1A2 inhibition	+	0.6806	68.06%
CYP2C8 inhibition	+	0.5416	54.16%
CYP inhibitory promiscuity	-	0.5251	52.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4402	44.02%
Eye corrosion	-	0.9654	96.54%
Eye irritation	+	0.7343	73.43%
Skin irritation	-	0.8108	81.08%
Skin corrosion	-	0.9661	96.61%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3737	37.37%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.5061	50.61%
skin sensitisation	-	0.8193	81.93%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.6810	68.10%
Acute Oral Toxicity (c)	III	0.6135	61.35%
Estrogen receptor binding	+	0.7145	71.45%
Androgen receptor binding	-	0.7342	73.42%
Thyroid receptor binding	-	0.6527	65.27%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5942	59.42%
PPAR gamma	+	0.5220	52.20%
Honey bee toxicity	-	0.7926	79.26%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9657	96.57%

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	96.71%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.44%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.97%	96.09%
CHEMBL4208	P20618	Proteasome component C5	89.16%	90.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.06%	81.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.83%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.05%	86.33%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.75%	87.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.00%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.07%	94.73%
CHEMBL2535	P11166	Glucose transporter	81.82%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.96%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	80.80%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.00%	94.00%

Plants that contains it

• Piper aduncum

Cross-Links

• PubChem: 162820500
• LOTUS: LTS0049447
• wikiData: Q104939399