2-Hexadec-7-enyl-3-methylbut-2-enedioic acid

Details

• Internal ID: f254dab8-4ed3-4abc-abf7-bc5120976df2
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 2-hexadec-7-enyl-3-methylbut-2-enedioic acid
• InChI: InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h10-11H,3-9,12-17H2,1-2H3,(H,22,23)(H,24,25)
• InChI Key: VTTDLGQEAGEBOQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₄
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.26135963 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 7.40
• Atomic LogP (AlogP): 6.12
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9539	95.39%
Caco-2	+	0.6138	61.38%
Blood Brain Barrier	+	0.5855	58.55%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7439	74.39%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.7747	77.47%
OATP1B3 inhibitior	+	0.9168	91.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7791	77.91%
P-glycoprotein inhibitior	-	0.5915	59.15%
P-glycoprotein substrate	-	0.8723	87.23%
CYP3A4 substrate	-	0.6031	60.31%
CYP2C9 substrate	+	0.6079	60.79%
CYP2D6 substrate	-	0.9072	90.72%
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	-	0.8599	85.99%
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	+	0.7558	75.58%
Skin irritation	-	0.8390	83.90%
Skin corrosion	-	0.9813	98.13%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6428	64.28%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.5073	50.73%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5563	55.63%
Acute Oral Toxicity (c)	III	0.5543	55.43%
Estrogen receptor binding	+	0.5353	53.53%
Androgen receptor binding	+	0.5653	56.53%
Thyroid receptor binding	-	0.4906	49.06%
Glucocorticoid receptor binding	-	0.5576	55.76%
Aromatase binding	-	0.7814	78.14%
PPAR gamma	+	0.8930	89.30%
Honey bee toxicity	-	0.9856	98.56%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.8924	89.24%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2094108	P49354	Protein farnesyltransferase	185 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	97.51%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.78%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.54%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.62%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	88.65%	89.63%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.99%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.93%	97.29%
CHEMBL1781	P11387	DNA topoisomerase I	86.46%	97.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.29%	85.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.10%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.59%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.79%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.73%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.53%	92.86%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54410437
• LOTUS: LTS0229148
• wikiData: Q104199778