[(3S)-3-ethenyl-2,5-dimethylhex-4-en-2-yl] acetate

Details

• Internal ID: 8db0d504-f595-4724-ab12-dfb44dd6ecff
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(3S)-3-ethenyl-2,5-dimethylhex-4-en-2-yl] acetate
• SMILES (Canonical): CC(=CC(C=C)C(C)(C)OC(=O)C)C
• SMILES (Isomeric): CC(=C[C@H](C=C)C(C)(C)OC(=O)C)C
• InChI: InChI=1S/C12H20O2/c1-7-11(8-9(2)3)12(5,6)14-10(4)13/h7-8,11H,1H2,2-6H3/t11-/m0/s1
• InChI Key: NHUKUXHBUOLLAY-NSHDSACASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 79507-88-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.6736	67.36%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7352	73.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9496	94.96%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7774	77.74%
P-glycoprotein inhibitior	-	0.9282	92.82%
P-glycoprotein substrate	-	0.9751	97.51%
CYP3A4 substrate	-	0.5657	56.57%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	-	0.8882	88.82%
CYP3A4 inhibition	-	0.8240	82.40%
CYP2C9 inhibition	-	0.8355	83.55%
CYP2C19 inhibition	-	0.7322	73.22%
CYP2D6 inhibition	-	0.9466	94.66%
CYP1A2 inhibition	-	0.8831	88.31%
CYP2C8 inhibition	-	0.9364	93.64%
CYP inhibitory promiscuity	-	0.7020	70.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6657	66.57%
Carcinogenicity (trinary)	Non-required	0.4988	49.88%
Eye corrosion	+	0.8996	89.96%
Eye irritation	+	0.8844	88.44%
Skin irritation	+	0.7504	75.04%
Skin corrosion	-	0.9869	98.69%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5659	56.59%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.9431	94.31%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.7941	79.41%
Acute Oral Toxicity (c)	III	0.6093	60.93%
Estrogen receptor binding	-	0.8224	82.24%
Androgen receptor binding	-	0.7482	74.82%
Thyroid receptor binding	-	0.6792	67.92%
Glucocorticoid receptor binding	-	0.8572	85.72%
Aromatase binding	-	0.6082	60.82%
PPAR gamma	-	0.8488	84.88%
Honey bee toxicity	-	0.4740	47.40%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9051	90.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.13%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	86.37%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.94%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.25%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.25%	96.95%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 101413931
• LOTUS: LTS0264379
• wikiData: Q105179590