[(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate

Details

• Internal ID: 000cb49e-586c-4ed8-b944-7a283a007e16
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones
• IUPAC Name: [(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate
• InChI: InChI=1S/C12H18O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10H,1-2H2,3-6H3/t10-/m0/s1
• InChI Key: VPMVJFOMTNSSGR-JTQLQIEISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 3
• 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	+	0.9850	98.50%
Caco-2	+	0.5119	51.19%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8169	81.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9457	94.57%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9257	92.57%
P-glycoprotein inhibitior	-	0.9255	92.55%
P-glycoprotein substrate	-	0.9719	97.19%
CYP3A4 substrate	-	0.5723	57.23%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8982	89.82%
CYP3A4 inhibition	-	0.7866	78.66%
CYP2C9 inhibition	-	0.7725	77.25%
CYP2C19 inhibition	-	0.7498	74.98%
CYP2D6 inhibition	-	0.9496	94.96%
CYP1A2 inhibition	-	0.8980	89.80%
CYP2C8 inhibition	-	0.9393	93.93%
CYP inhibitory promiscuity	-	0.7600	76.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6997	69.97%
Carcinogenicity (trinary)	Non-required	0.5219	52.19%
Eye corrosion	+	0.8041	80.41%
Eye irritation	+	0.8682	86.82%
Skin irritation	+	0.7310	73.10%
Skin corrosion	-	0.9243	92.43%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6317	63.17%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5676	56.76%
skin sensitisation	+	0.9204	92.04%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.6501	65.01%
Acute Oral Toxicity (c)	IV	0.5167	51.67%
Estrogen receptor binding	-	0.8119	81.19%
Androgen receptor binding	-	0.8260	82.60%
Thyroid receptor binding	-	0.7186	71.86%
Glucocorticoid receptor binding	-	0.8911	89.11%
Aromatase binding	-	0.6270	62.70%
PPAR gamma	-	0.8803	88.03%
Honey bee toxicity	-	0.5502	55.02%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9566	95.66%

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	89.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.93%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.30%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.15%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.64%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.39%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.37%	96.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.18%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.18%	93.56%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.85%	82.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.51%	97.25%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 162950046
• LOTUS: LTS0110645
• wikiData: Q105290877