[(2Z,4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate

Details

• Internal ID: 27491716-8244-414a-89b3-e1e86badd1d6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(2Z,4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate
• SMILES (Canonical): CC(=C)C(C=C)C=C(C)COC(=O)C
• SMILES (Isomeric): CC(=C)[C@H](C=C)/C=C(/C)\COC(=O)C
• InChI: InChI=1S/C12H18O2/c1-6-12(9(2)3)7-10(4)8-14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/b10-7-/t12-/m1/s1
• InChI Key: MYZPBDIATBBLPX-MQGYJPLLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 2
• 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	+	0.9959	99.59%
Caco-2	+	0.6223	62.23%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5646	56.46%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9457	94.57%
OATP1B3 inhibitior	+	0.9276	92.76%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8434	84.34%
P-glycoprotein inhibitior	-	0.9374	93.74%
P-glycoprotein substrate	-	0.9454	94.54%
CYP3A4 substrate	-	0.5828	58.28%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	-	0.8882	88.82%
CYP3A4 inhibition	-	0.8944	89.44%
CYP2C9 inhibition	-	0.9213	92.13%
CYP2C19 inhibition	-	0.8609	86.09%
CYP2D6 inhibition	-	0.9301	93.01%
CYP1A2 inhibition	-	0.7923	79.23%
CYP2C8 inhibition	-	0.9183	91.83%
CYP inhibitory promiscuity	-	0.7666	76.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5657	56.57%
Carcinogenicity (trinary)	Non-required	0.5662	56.62%
Eye corrosion	+	0.8939	89.39%
Eye irritation	+	0.8522	85.22%
Skin irritation	+	0.8668	86.68%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5411	54.11%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.6952	69.52%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6901	69.01%
Acute Oral Toxicity (c)	IV	0.5059	50.59%
Estrogen receptor binding	-	0.8728	87.28%
Androgen receptor binding	-	0.8509	85.09%
Thyroid receptor binding	-	0.7547	75.47%
Glucocorticoid receptor binding	-	0.9346	93.46%
Aromatase binding	-	0.7083	70.83%
PPAR gamma	-	0.7795	77.95%
Honey bee toxicity	-	0.6881	68.81%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.9775	97.75%

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	95.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.68%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.10%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.08%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	84.94%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.83%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.25%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	81.18%	94.73%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 162943768
• LOTUS: LTS0047961
• wikiData: Q105175318