Octadeca-3,6,10,14-tetraenoic acid

Details

• Internal ID: d28cb8b7-3fcb-42ca-a96c-ffee5f7abf7d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: octadeca-3,6,10,14-tetraenoic acid
• SMILES (Canonical): CCCC=CCCC=CCCC=CCC=CCC(=O)O
• SMILES (Isomeric): CCCC=CCCC=CCCC=CCC=CCC(=O)O
• InChI: InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,8-9,12-13,15-16H,2-3,6-7,10-11,14,17H2,1H3,(H,19,20)
• InChI Key: QAECBHSTFKKNOF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₂
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.44
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.5980	59.80%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Plasma membrane	0.8114	81.14%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.6967	69.67%
OATP1B3 inhibitior	+	0.8045	80.45%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4741	47.41%
P-glycoprotein inhibitior	-	0.7692	76.92%
P-glycoprotein substrate	-	0.9735	97.35%
CYP3A4 substrate	-	0.7074	70.74%
CYP2C9 substrate	+	0.6276	62.76%
CYP2D6 substrate	-	0.8766	87.66%
CYP3A4 inhibition	-	0.9484	94.84%
CYP2C9 inhibition	-	0.9207	92.07%
CYP2C19 inhibition	-	0.9576	95.76%
CYP2D6 inhibition	-	0.9601	96.01%
CYP1A2 inhibition	+	0.6032	60.32%
CYP2C8 inhibition	-	0.9614	96.14%
CYP inhibitory promiscuity	-	0.9600	96.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5835	58.35%
Carcinogenicity (trinary)	Non-required	0.6858	68.58%
Eye corrosion	+	0.9744	97.44%
Eye irritation	+	0.7229	72.29%
Skin irritation	+	0.8316	83.16%
Skin corrosion	-	0.5748	57.48%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3956	39.56%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5551	55.51%
skin sensitisation	+	0.8049	80.49%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.7893	78.93%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.6334	63.34%
Acute Oral Toxicity (c)	III	0.6959	69.59%
Estrogen receptor binding	+	0.5620	56.20%
Androgen receptor binding	-	0.9210	92.10%
Thyroid receptor binding	+	0.6360	63.60%
Glucocorticoid receptor binding	+	0.5558	55.58%
Aromatase binding	-	0.5385	53.85%
PPAR gamma	+	0.8214	82.14%
Honey bee toxicity	-	0.9916	99.16%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8599	85.99%

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	90.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.13%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.92%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	85.37%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.55%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.49%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162897890
• LOTUS: LTS0012109
• wikiData: Q105217347