4-Ethenyl-2,5-dimethylhexa-2,5-dienoic acid

Details

• Internal ID: cb210408-67ab-4f71-b302-235ce3d2ff8f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 4-ethenyl-2,5-dimethylhexa-2,5-dienoic acid
• SMILES (Canonical): CC(=C)C(C=C)C=C(C)C(=O)O
• SMILES (Isomeric): CC(=C)C(C=C)C=C(C)C(=O)O
• InChI: InChI=1S/C10H14O2/c1-5-9(7(2)3)6-8(4)10(11)12/h5-6,9H,1-2H2,3-4H3,(H,11,12)
• InChI Key: IVZCQNFSZAFCLM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.6740	67.40%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5807	58.07%
OATP2B1 inhibitior	-	0.8646	86.46%
OATP1B1 inhibitior	+	0.9481	94.81%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9425	94.25%
P-glycoprotein inhibitior	-	0.9766	97.66%
P-glycoprotein substrate	-	0.9868	98.68%
CYP3A4 substrate	-	0.6167	61.67%
CYP2C9 substrate	+	0.7957	79.57%
CYP2D6 substrate	-	0.9275	92.75%
CYP3A4 inhibition	-	0.8716	87.16%
CYP2C9 inhibition	-	0.9231	92.31%
CYP2C19 inhibition	-	0.9333	93.33%
CYP2D6 inhibition	-	0.9454	94.54%
CYP1A2 inhibition	-	0.9586	95.86%
CYP2C8 inhibition	-	0.9533	95.33%
CYP inhibitory promiscuity	-	0.9551	95.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7142	71.42%
Carcinogenicity (trinary)	Non-required	0.7622	76.22%
Eye corrosion	+	0.9857	98.57%
Eye irritation	+	0.9366	93.66%
Skin irritation	+	0.8592	85.92%
Skin corrosion	+	0.8184	81.84%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7753	77.53%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	+	0.8140	81.40%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.9248	92.48%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.6704	67.04%
Acute Oral Toxicity (c)	III	0.7339	73.39%
Estrogen receptor binding	-	0.9136	91.36%
Androgen receptor binding	-	0.8345	83.45%
Thyroid receptor binding	-	0.7899	78.99%
Glucocorticoid receptor binding	-	0.9139	91.39%
Aromatase binding	-	0.8419	84.19%
PPAR gamma	-	0.8496	84.96%
Honey bee toxicity	-	0.7411	74.11%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8703	87.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	89.44%	97.34%
CHEMBL340	P08684	Cytochrome P450 3A4	87.89%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.32%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.56%	92.29%
CHEMBL2581	P07339	Cathepsin D	83.05%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.31%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.79%	91.11%

Plants that contains it

• Cyathocline purpurea

Cross-Links

• PubChem: 71435498
• LOTUS: LTS0094644
• wikiData: Q105121417