CID 87934518

Details

• Internal ID: 47972e7c-bda2-4d81-9aa6-2f0fa50490e0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid
• InChI: InChI=1S/C17H26O5/c1-12(9-13(2)10-16(19)20)7-5-3-4-6-8-15-14(11-18)17(21)22-15/h9-10,14-15,18H,3-8,11H2,1-2H3,(H,19,20)/b12-9+,13-10+/t14-,15-/m1/s1
• InChI Key: DJCXVFBEHFTGPG-KGQDJUJMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₅
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.17802393 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

• CHEMBL5200933

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8630	86.30%
Caco-2	+	0.6411	64.11%
Blood Brain Barrier	-	0.6322	63.22%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8254	82.54%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8814	88.14%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.7491	74.91%
P-glycoprotein substrate	-	0.7666	76.66%
CYP3A4 substrate	+	0.5147	51.47%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.9127	91.27%
CYP3A4 inhibition	-	0.5150	51.50%
CYP2C9 inhibition	-	0.8591	85.91%
CYP2C19 inhibition	-	0.7778	77.78%
CYP2D6 inhibition	-	0.8557	85.57%
CYP1A2 inhibition	-	0.6333	63.33%
CYP2C8 inhibition	-	0.9227	92.27%
CYP inhibitory promiscuity	-	0.9577	95.77%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.5969	59.69%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.8114	81.14%
Skin irritation	-	0.6281	62.81%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	-	0.7228	72.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4903	49.03%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5335	53.35%
skin sensitisation	-	0.8638	86.38%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.6822	68.22%
Acute Oral Toxicity (c)	III	0.5786	57.86%
Estrogen receptor binding	+	0.6615	66.15%
Androgen receptor binding	+	0.6256	62.56%
Thyroid receptor binding	-	0.5720	57.20%
Glucocorticoid receptor binding	+	0.6493	64.93%
Aromatase binding	-	0.6338	63.38%
PPAR gamma	+	0.7165	71.65%
Honey bee toxicity	-	0.9186	91.86%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5376	53.76%
Fish aquatic toxicity	+	0.9540	95.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.79%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.03%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.14%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.05%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	90.48%	89.63%
CHEMBL2581	P07339	Cathepsin D	86.35%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.52%	95.56%
CHEMBL1829	O15379	Histone deacetylase 3	81.83%	95.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.77%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.46%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	81.44%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 87934518
• LOTUS: LTS0139591
• wikiData: Q105103998