Hexylitaconic Acid

Details

• Internal ID: 5e1cc68c-28ac-4bcd-a712-4f480c42ab92
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 2-hexyl-3-methylidenebutanedioic acid
• InChI: InChI=1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h9H,2-7H2,1H3,(H,12,13)(H,14,15)
• InChI Key: HKMDCNSGDQBQLI-UHFFFAOYSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₄
• Molecular Weight: 214.26 g/mol
• Exact Mass: 214.12050905 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.30
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• (-)-Hexylitaconic acid
• 2-hexyl-3-methylidenebutanedioic acid
• 94513-51-6
• MLS000876945
• CHEMBL199341
• MEGxm0_000045
• SCHEMBL9231241
• ACon0_000685
• ACon1_001940
• 2-Hexyl-3-methylenesuccinic acid
• CHEBI:188754
• HMS2268D03
• BDBM50475573
• 2-methylene-3-hexyl-butanedioic acid
• AKOS040734052
• BS-1561
• NCGC00179983-01
• SMR000440626
• BRD-A85835458-001-01-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9413	94.13%
Caco-2	-	0.5330	53.30%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7263	72.63%
OATP2B1 inhibitior	-	0.8430	84.30%
OATP1B1 inhibitior	+	0.9306	93.06%
OATP1B3 inhibitior	+	0.9161	91.61%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9707	97.07%
P-glycoprotein inhibitior	-	0.9647	96.47%
P-glycoprotein substrate	-	0.8853	88.53%
CYP3A4 substrate	-	0.6435	64.35%
CYP2C9 substrate	+	0.8295	82.95%
CYP2D6 substrate	-	0.9022	90.22%
CYP3A4 inhibition	-	0.8600	86.00%
CYP2C9 inhibition	-	0.8711	87.11%
CYP2C19 inhibition	-	0.9148	91.48%
CYP2D6 inhibition	-	0.8765	87.65%
CYP1A2 inhibition	-	0.7039	70.39%
CYP2C8 inhibition	-	0.9551	95.51%
CYP inhibitory promiscuity	-	0.9138	91.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7358	73.58%
Carcinogenicity (trinary)	Non-required	0.6708	67.08%
Eye corrosion	-	0.7181	71.81%
Eye irritation	+	0.9475	94.75%
Skin irritation	-	0.6946	69.46%
Skin corrosion	-	0.9587	95.87%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6122	61.22%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6927	69.27%
skin sensitisation	+	0.4826	48.26%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.8457	84.57%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	IV	0.4724	47.24%
Estrogen receptor binding	-	0.5073	50.73%
Androgen receptor binding	-	0.6494	64.94%
Thyroid receptor binding	-	0.7212	72.12%
Glucocorticoid receptor binding	+	0.6036	60.36%
Aromatase binding	-	0.7962	79.62%
PPAR gamma	+	0.6719	67.19%
Honey bee toxicity	-	0.9911	99.11%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6075	60.75%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.52%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.41%	85.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.99%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.67%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.06%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.97%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.83%	92.86%
CHEMBL4040	P28482	MAP kinase ERK2	88.86%	83.82%
CHEMBL1907	P15144	Aminopeptidase N	85.07%	93.31%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.71%	92.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.95%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.14%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11447214
• LOTUS: LTS0019801
• wikiData: Q104167949