2-Methyl-3-tetradecyl-2-butenedioic acid

Details

• Internal ID: 3bc5276f-f620-4081-b421-1b8a5a70acfe
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 2-methyl-3-tetradecylbut-2-enedioic acid
• InChI: InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21/h3-15H2,1-2H3,(H,20,21)(H,22,23)
• InChI Key: ULSDRNDLXFVDED-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄O₄
• Molecular Weight: 326.50 g/mol
• Exact Mass: 326.24570956 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 5.56
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 15

Synonyms

• NCI60_026778

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9539	95.39%
Caco-2	+	0.6562	65.62%
Blood Brain Barrier	+	0.5855	58.55%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7439	74.39%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9120	91.20%
OATP1B3 inhibitior	+	0.9168	91.68%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6837	68.37%
P-glycoprotein inhibitior	-	0.7791	77.91%
P-glycoprotein substrate	-	0.8636	86.36%
CYP3A4 substrate	-	0.6644	66.44%
CYP2C9 substrate	+	0.6145	61.45%
CYP2D6 substrate	-	0.9169	91.69%
CYP3A4 inhibition	-	0.8653	86.53%
CYP2C9 inhibition	-	0.8712	87.12%
CYP2C19 inhibition	-	0.9260	92.60%
CYP2D6 inhibition	-	0.8686	86.86%
CYP1A2 inhibition	-	0.7346	73.46%
CYP2C8 inhibition	-	0.9307	93.07%
CYP inhibitory promiscuity	-	0.8860	88.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7238	72.38%
Carcinogenicity (trinary)	Non-required	0.6762	67.62%
Eye corrosion	-	0.7680	76.80%
Eye irritation	+	0.8660	86.60%
Skin irritation	-	0.8390	83.90%
Skin corrosion	-	0.9813	98.13%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6699	66.99%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.7199	71.99%
skin sensitisation	+	0.5073	50.73%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5994	59.94%
Acute Oral Toxicity (c)	III	0.5543	55.43%
Estrogen receptor binding	-	0.6073	60.73%
Androgen receptor binding	+	0.5497	54.97%
Thyroid receptor binding	+	0.6008	60.08%
Glucocorticoid receptor binding	+	0.6017	60.17%
Aromatase binding	-	0.7427	74.27%
PPAR gamma	+	0.8753	87.53%
Honey bee toxicity	-	0.9916	99.16%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7534	75.34%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2094108	P49354	Protein farnesyltransferase	55 nM	IC50	via Super-PRED
CHEMBL1947	P10828	Thyroid hormone receptor beta-1	3.5 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.17%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.99%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.88%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.98%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.10%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.29%	85.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.37%	96.95%
CHEMBL230	P35354	Cyclooxygenase-2	82.62%	89.63%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.55%	92.86%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.54%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 188933
• LOTUS: LTS0107078
• wikiData: Q104198349