[(2S)-2-hydroxy-2-(3-methylbut-2-enoyloxy)ethyl] (2Z,4E,11E)-trideca-2,4,11-trienoate

Details

• Internal ID: 8316b91c-41ee-4503-9747-bcb734822dad
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(2S)-2-hydroxy-2-(3-methylbut-2-enoyloxy)ethyl] (2Z,4E,11E)-trideca-2,4,11-trienoate
• InChI: InChI=1S/C20H30O5/c1-4-5-6-7-8-9-10-11-12-13-14-18(21)24-16-20(23)25-19(22)15-17(2)3/h4-5,11-15,20,23H,6-10,16H2,1-3H3/b5-4+,12-11+,14-13-/t20-/m0/s1
• InChI Key: NLJQWKDHVROBKR-WNWCJJBDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.00
• H-Bond Acceptor: 5
• 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	+	0.9610	96.10%
Caco-2	-	0.5323	53.23%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8216	82.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8832	88.32%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6426	64.26%
P-glycoprotein inhibitior	-	0.4584	45.84%
P-glycoprotein substrate	-	0.7168	71.68%
CYP3A4 substrate	+	0.5687	56.87%
CYP2C9 substrate	+	0.6083	60.83%
CYP2D6 substrate	-	0.8947	89.47%
CYP3A4 inhibition	-	0.8713	87.13%
CYP2C9 inhibition	-	0.8142	81.42%
CYP2C19 inhibition	-	0.8775	87.75%
CYP2D6 inhibition	-	0.9087	90.87%
CYP1A2 inhibition	-	0.8607	86.07%
CYP2C8 inhibition	-	0.7988	79.88%
CYP inhibitory promiscuity	-	0.9481	94.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.7152	71.52%
Eye corrosion	-	0.7809	78.09%
Eye irritation	-	0.7631	76.31%
Skin irritation	+	0.5489	54.89%
Skin corrosion	-	0.9698	96.98%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4098	40.98%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6943	69.43%
skin sensitisation	-	0.6999	69.99%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.8876	88.76%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.6132	61.32%
Acute Oral Toxicity (c)	IV	0.4948	49.48%
Estrogen receptor binding	+	0.6252	62.52%
Androgen receptor binding	-	0.5527	55.27%
Thyroid receptor binding	-	0.5147	51.47%
Glucocorticoid receptor binding	+	0.6695	66.95%
Aromatase binding	-	0.6592	65.92%
PPAR gamma	+	0.6296	62.96%
Honey bee toxicity	-	0.8096	80.96%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9519	95.19%

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	97.22%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.80%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.80%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.01%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.46%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.27%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.32%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.97%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.42%	94.73%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.27%	92.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.78%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101613864
• LOTUS: LTS0146177
• wikiData: Q104394278