Dimethyl 2-ethyl-3-methylbut-2-enedioate

Details

• Internal ID: a2814ff2-34f3-4810-abdd-32a52c7ca44d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: dimethyl 2-ethyl-3-methylbut-2-enedioate
• SMILES (Canonical): CCC(=C(C)C(=O)OC)C(=O)OC
• SMILES (Isomeric): CCC(=C(C)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C9H14O4/c1-5-7(9(11)13-4)6(2)8(10)12-3/h5H2,1-4H3
• InChI Key: ALSBSLYSTXSJQN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₄
• Molecular Weight: 186.20 g/mol
• Exact Mass: 186.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.06
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.6678	66.78%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6344	63.44%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9642	96.42%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9219	92.19%
P-glycoprotein inhibitior	-	0.9483	94.83%
P-glycoprotein substrate	-	0.8856	88.56%
CYP3A4 substrate	-	0.6200	62.00%
CYP2C9 substrate	+	0.6120	61.20%
CYP2D6 substrate	-	0.8828	88.28%
CYP3A4 inhibition	-	0.9566	95.66%
CYP2C9 inhibition	-	0.8902	89.02%
CYP2C19 inhibition	-	0.8840	88.40%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	-	0.9150	91.50%
CYP2C8 inhibition	-	0.9415	94.15%
CYP inhibitory promiscuity	-	0.7709	77.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5641	56.41%
Carcinogenicity (trinary)	Non-required	0.6847	68.47%
Eye corrosion	-	0.6943	69.43%
Eye irritation	+	0.9344	93.44%
Skin irritation	+	0.5299	52.99%
Skin corrosion	-	0.9362	93.62%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5054	50.54%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6091	60.91%
skin sensitisation	+	0.6295	62.95%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.7283	72.83%
Acute Oral Toxicity (c)	III	0.5911	59.11%
Estrogen receptor binding	-	0.8257	82.57%
Androgen receptor binding	-	0.7217	72.17%
Thyroid receptor binding	-	0.7618	76.18%
Glucocorticoid receptor binding	-	0.9193	91.93%
Aromatase binding	-	0.8716	87.16%
PPAR gamma	-	0.9112	91.12%
Honey bee toxicity	-	0.8990	89.90%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9637	96.37%

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	96.55%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.34%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.37%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.65%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.48%	85.14%
CHEMBL255	P29275	Adenosine A2b receptor	83.01%	98.59%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.47%	97.21%
CHEMBL2581	P07339	Cathepsin D	80.46%	98.95%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 593028
• LOTUS: LTS0147264
• wikiData: Q104914317