Xylarenoic acid

Details

• Internal ID: b636c2b0-2389-4a27-8d84-8d0631e67f99
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (2E,4E)-2-(acetyloxymethyl)hexa-2,4-dienoic acid
• InChI: InChI=1S/C9H12O4/c1-3-4-5-8(9(11)12)6-13-7(2)10/h3-5H,6H2,1-2H3,(H,11,12)/b4-3+,8-5+
• InChI Key: IIOKXVSQSQLJMO-SALQQRKASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₄
• Molecular Weight: 184.19 g/mol
• Exact Mass: 184.07355886 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.14
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9758	97.58%
Caco-2	-	0.7333	73.33%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8157	81.57%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.9068	90.68%
OATP1B3 inhibitior	+	0.9509	95.09%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8428	84.28%
P-glycoprotein inhibitior	-	0.9830	98.30%
P-glycoprotein substrate	-	0.9589	95.89%
CYP3A4 substrate	-	0.6352	63.52%
CYP2C9 substrate	-	0.5690	56.90%
CYP2D6 substrate	-	0.9147	91.47%
CYP3A4 inhibition	-	0.9184	91.84%
CYP2C9 inhibition	-	0.8482	84.82%
CYP2C19 inhibition	-	0.8959	89.59%
CYP2D6 inhibition	-	0.9051	90.51%
CYP1A2 inhibition	-	0.9062	90.62%
CYP2C8 inhibition	-	0.9513	95.13%
CYP inhibitory promiscuity	-	0.9189	91.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5349	53.49%
Carcinogenicity (trinary)	Non-required	0.7296	72.96%
Eye corrosion	-	0.6293	62.93%
Eye irritation	+	0.9874	98.74%
Skin irritation	+	0.7382	73.82%
Skin corrosion	-	0.6177	61.77%
Ames mutagenesis	-	0.5437	54.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7689	76.89%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5099	50.99%
skin sensitisation	+	0.4867	48.67%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.8137	81.37%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.5606	56.06%
Acute Oral Toxicity (c)	II	0.5294	52.94%
Estrogen receptor binding	-	0.7061	70.61%
Androgen receptor binding	-	0.8018	80.18%
Thyroid receptor binding	-	0.9155	91.55%
Glucocorticoid receptor binding	-	0.7832	78.32%
Aromatase binding	-	0.7964	79.64%
PPAR gamma	-	0.8742	87.42%
Honey bee toxicity	-	0.9190	91.90%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8155	81.55%
Fish aquatic toxicity	+	0.9553	95.53%

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	92.50%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.62%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.47%	95.50%
CHEMBL2581	P07339	Cathepsin D	82.43%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.91%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.87%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.00%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.89%	96.95%

Plants that contains it

• Garcinia atroviridis

Cross-Links

• PubChem: 23651309
• LOTUS: LTS0113902
• wikiData: Q77568261