methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate

Details

• Internal ID: bf86b81a-1e47-4b29-9f1b-8f04ce906a22
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate
• InChI: InChI=1S/C25H36O6/c1-5-6-7-12-15-18-23(30-21(2)26)24(31-22(3)27)19-16-13-10-8-9-11-14-17-20-25(28)29-4/h6-7,9-11,13,15-16,18-19,23-24H,5,8,12,14,17,20H2,1-4H3/b7-6-,11-9-,13-10-,18-15-,19-16+/t23-,24+/m0/s1
• InChI Key: MXTOVMSQRVIHCI-VNKZGHBFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₆
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.25118886 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.16
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9753	97.53%
Caco-2	-	0.5196	51.96%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7245	72.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7238	72.38%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9610	96.10%
P-glycoprotein inhibitior	+	0.8381	83.81%
P-glycoprotein substrate	-	0.7040	70.40%
CYP3A4 substrate	+	0.5639	56.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8773	87.73%
CYP3A4 inhibition	-	0.9168	91.68%
CYP2C9 inhibition	-	0.9039	90.39%
CYP2C19 inhibition	-	0.8757	87.57%
CYP2D6 inhibition	-	0.9387	93.87%
CYP1A2 inhibition	-	0.8372	83.72%
CYP2C8 inhibition	-	0.7093	70.93%
CYP inhibitory promiscuity	-	0.8687	86.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6823	68.23%
Carcinogenicity (trinary)	Non-required	0.7530	75.30%
Eye corrosion	-	0.7018	70.18%
Eye irritation	-	0.9447	94.47%
Skin irritation	-	0.8450	84.50%
Skin corrosion	-	0.9954	99.54%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8892	88.92%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.7157	71.57%
skin sensitisation	-	0.7235	72.35%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.6767	67.67%
Acute Oral Toxicity (c)	III	0.5891	58.91%
Estrogen receptor binding	+	0.6547	65.47%
Androgen receptor binding	-	0.6949	69.49%
Thyroid receptor binding	+	0.5302	53.02%
Glucocorticoid receptor binding	+	0.6629	66.29%
Aromatase binding	-	0.6137	61.37%
PPAR gamma	+	0.5745	57.45%
Honey bee toxicity	-	0.8757	87.57%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9240	92.40%

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	96.97%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.41%	98.95%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	91.47%	90.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.13%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.79%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.26%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.96%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.87%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.18%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.35%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.86%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.33%	93.56%
CHEMBL4040	P28482	MAP kinase ERK2	80.46%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163030151
• LOTUS: LTS0169835
• wikiData: Q105174612