(E)-5-[(1E,5E,8E,11Z)-1-chlorotetradeca-1,5,8,11,13-pentaenoxy]pent-4-enoic acid

Details

• Internal ID: 229079f9-3689-43d7-aeac-4117f29e6c3f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Halogenated fatty acids
• IUPAC Name: (E)-5-[(1E,5E,8E,11Z)-1-chlorotetradeca-1,5,8,11,13-pentaenoxy]pent-4-enoic acid
• InChI: InChI=1S/C19H25ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)23-17-14-13-16-19(21)22/h2-4,6-7,9-10,14-15,17H,1,5,8,11-13,16H2,(H,21,22)/b4-3-,7-6+,10-9+,17-14+,18-15-
• InChI Key: XZIJBWJIVVWFHL-YYVSXFNUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₅ClO₃
• Molecular Weight: 336.90 g/mol
• Exact Mass: 336.1492223 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.88
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	-	0.7583	75.83%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7682	76.82%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.7531	75.31%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6511	65.11%
P-glycoprotein inhibitior	-	0.6434	64.34%
P-glycoprotein substrate	-	0.9054	90.54%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.8577	85.77%
CYP3A4 inhibition	-	0.6462	64.62%
CYP2C9 inhibition	-	0.7893	78.93%
CYP2C19 inhibition	-	0.8190	81.90%
CYP2D6 inhibition	-	0.9406	94.06%
CYP1A2 inhibition	-	0.7999	79.99%
CYP2C8 inhibition	-	0.7672	76.72%
CYP inhibitory promiscuity	-	0.9322	93.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5842	58.42%
Carcinogenicity (trinary)	Non-required	0.6098	60.98%
Eye corrosion	+	0.7136	71.36%
Eye irritation	-	0.8578	85.78%
Skin irritation	-	0.6609	66.09%
Skin corrosion	-	0.8212	82.12%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4549	45.49%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.5618	56.18%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.8261	82.61%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6813	68.13%
Acute Oral Toxicity (c)	III	0.4631	46.31%
Estrogen receptor binding	+	0.8304	83.04%
Androgen receptor binding	-	0.8771	87.71%
Thyroid receptor binding	+	0.5582	55.82%
Glucocorticoid receptor binding	+	0.7520	75.20%
Aromatase binding	+	0.5811	58.11%
PPAR gamma	+	0.8886	88.86%
Honey bee toxicity	-	0.4734	47.34%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5255	52.55%
Fish aquatic toxicity	+	0.9676	96.76%

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	91.23%	99.17%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.23%	83.57%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.24%	96.95%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	87.38%	97.53%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.88%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.14%	91.19%
CHEMBL1835	P24557	Thromboxane-A synthase	82.92%	98.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.08%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.80%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.88%	94.62%
CHEMBL2581	P07339	Cathepsin D	80.22%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102119005
• LOTUS: LTS0272350
• wikiData: Q104667036