Epiplakinic Acid F Methyl Ester

Details

• Internal ID: 6ea92b8b-04df-44a2-a6aa-9d75c2d7d8d3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl 2-[(3S,5R)-5-[(9E,11E,13E)-hexadeca-9,11,13-trienyl]-3,5-dimethyldioxolan-3-yl]acetate
• InChI: InChI=1S/C24H40O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(2)21-24(3,28-27-23)20-22(25)26-4/h6-11H,5,12-21H2,1-4H3/b7-6+,9-8+,11-10+/t23-,24-/m1/s1
• InChI Key: KQFXTDFWOPMDIE-MWCMNJBHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₀O₄
• Molecular Weight: 392.60 g/mol
• Exact Mass: 392.29265975 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.62
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

• CHEMBL1270649
• Methyl (3S,5R,14E,16E,19E)-3,5-dimethyl-3,5-peroxyeneicosa-14,16,18-trienoate
• methyl 2-[(3S,5R)-5-[(9E,11E,13E)-hexadeca-9,11,13-trienyl]-3,5-dimethyl-dioxolan-3-yl]acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9814	98.14%
Caco-2	+	0.5951	59.51%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4342	43.42%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.8630	86.30%
OATP1B3 inhibitior	+	0.9287	92.87%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9380	93.80%
P-glycoprotein inhibitior	+	0.6345	63.45%
P-glycoprotein substrate	-	0.7299	72.99%
CYP3A4 substrate	+	0.5897	58.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8734	87.34%
CYP3A4 inhibition	-	0.8993	89.93%
CYP2C9 inhibition	-	0.7311	73.11%
CYP2C19 inhibition	-	0.7497	74.97%
CYP2D6 inhibition	-	0.9259	92.59%
CYP1A2 inhibition	-	0.7114	71.14%
CYP2C8 inhibition	-	0.6703	67.03%
CYP inhibitory promiscuity	-	0.7885	78.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6114	61.14%
Eye corrosion	-	0.9172	91.72%
Eye irritation	-	0.8988	89.88%
Skin irritation	-	0.6680	66.80%
Skin corrosion	-	0.9636	96.36%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8146	81.46%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5591	55.91%
skin sensitisation	-	0.7351	73.51%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5342	53.42%
Estrogen receptor binding	+	0.7594	75.94%
Androgen receptor binding	+	0.6599	65.99%
Thyroid receptor binding	+	0.6895	68.95%
Glucocorticoid receptor binding	+	0.7722	77.22%
Aromatase binding	+	0.6544	65.44%
PPAR gamma	+	0.6085	60.85%
Honey bee toxicity	-	0.9007	90.07%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7150	71.50%
Fish aquatic toxicity	+	0.9483	94.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.65%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.92%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.44%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	92.04%	85.30%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.74%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.13%	96.95%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.40%	95.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.48%	96.38%
CHEMBL2581	P07339	Cathepsin D	82.51%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	82.30%	83.82%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.47%	92.62%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.83%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 49831403
• LOTUS: LTS0013130
• wikiData: Q105144533