(E)-octadec-13-en-11-ynoic acid

Details

• Internal ID: adebe435-3fa3-4e0f-b750-e6381966185e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (E)-octadec-13-en-11-ynoic acid
• SMILES (Canonical): CCCCC=CC#CCCCCCCCCCC(=O)O
• SMILES (Isomeric): CCCC/C=C/C#CCCCCCCCCCC(=O)O
• InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,9-17H2,1H3,(H,19,20)/b6-5+
• InChI Key: WHEVOQUCZMDNBG-AATRIKPKSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₂
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 5.33
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

• Octadeca-13E-en-11-ynoic acid
• CHEMBL479141
• SCHEMBL5367961
• LMFA01031148
• (13E)-octadec-13-en-11-ynoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.5714	57.14%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Plasma membrane	0.5985	59.85%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.7298	72.98%
OATP1B3 inhibitior	-	0.3673	36.73%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4741	47.41%
P-glycoprotein inhibitior	-	0.8656	86.56%
P-glycoprotein substrate	-	0.9068	90.68%
CYP3A4 substrate	-	0.5634	56.34%
CYP2C9 substrate	+	0.6009	60.09%
CYP2D6 substrate	-	0.8767	87.67%
CYP3A4 inhibition	-	0.8712	87.12%
CYP2C9 inhibition	-	0.7677	76.77%
CYP2C19 inhibition	-	0.8960	89.60%
CYP2D6 inhibition	-	0.9443	94.43%
CYP1A2 inhibition	+	0.9102	91.02%
CYP2C8 inhibition	-	0.8337	83.37%
CYP inhibitory promiscuity	-	0.8882	88.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6335	63.35%
Carcinogenicity (trinary)	Non-required	0.6967	69.67%
Eye corrosion	+	0.9302	93.02%
Eye irritation	+	0.8028	80.28%
Skin irritation	+	0.7953	79.53%
Skin corrosion	+	0.7203	72.03%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6820	68.20%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.8570	85.70%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.8026	80.26%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5165	51.65%
Acute Oral Toxicity (c)	IV	0.5117	51.17%
Estrogen receptor binding	-	0.5977	59.77%
Androgen receptor binding	-	0.7271	72.71%
Thyroid receptor binding	+	0.5949	59.49%
Glucocorticoid receptor binding	-	0.6903	69.03%
Aromatase binding	-	0.7714	77.14%
PPAR gamma	+	0.8412	84.12%
Honey bee toxicity	-	0.9680	96.80%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9701	97.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.95%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.13%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.98%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.75%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	92.02%	90.17%
CHEMBL1781	P11387	DNA topoisomerase I	89.92%	97.00%
CHEMBL4040	P28482	MAP kinase ERK2	88.67%	83.82%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	83.86%	92.26%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.58%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	81.98%	98.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.80%	93.56%
CHEMBL256	P0DMS8	Adenosine A3 receptor	80.51%	95.93%
CHEMBL230	P35354	Cyclooxygenase-2	80.51%	89.63%

Plants that contains it

• Nanodea muscosa

Cross-Links

• PubChem: 10934781
• LOTUS: LTS0087991
• wikiData: Q76416260