[(E)-3-methylhexadec-2-enyl] (6S,8R)-6,8,11-trimethyldodecanoate

Details

• Internal ID: 66485f3f-6486-448c-9654-1a85796eab50
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
• IUPAC Name: [(E)-3-methylhexadec-2-enyl] (6S,8R)-6,8,11-trimethyldodecanoate
• SMILES (Canonical): CCCCCCCCCCCCCC(=CCOC(=O)CCCCC(C)CC(C)CCC(C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCC/C(=C/COC(=O)CCCC[C@H](C)C[C@H](C)CCC(C)C)/C
• InChI: InChI=1S/C32H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-20-29(4)25-26-34-32(33)22-19-18-21-30(5)27-31(6)24-23-28(2)3/h25,28,30-31H,7-24,26-27H2,1-6H3/b29-25+/t30-,31+/m0/s1
• InChI Key: QQAKLYHMDALJCZ-UJTVTXBMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₆₂O₂
• Molecular Weight: 478.80 g/mol
• Exact Mass: 478.47498122 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 13.90
• Atomic LogP (AlogP): 10.84
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	-	0.6120	61.20%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5488	54.88%
OATP2B1 inhibitior	-	0.5724	57.24%
OATP1B1 inhibitior	+	0.9045	90.45%
OATP1B3 inhibitior	+	0.9094	90.94%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8727	87.27%
P-glycoprotein inhibitior	+	0.6134	61.34%
P-glycoprotein substrate	-	0.6296	62.96%
CYP3A4 substrate	+	0.5737	57.37%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.9267	92.67%
CYP2C9 inhibition	-	0.9105	91.05%
CYP2C19 inhibition	-	0.8736	87.36%
CYP2D6 inhibition	-	0.9284	92.84%
CYP1A2 inhibition	-	0.6823	68.23%
CYP2C8 inhibition	-	0.7413	74.13%
CYP inhibitory promiscuity	-	0.6530	65.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5336	53.36%
Eye corrosion	+	0.7056	70.56%
Eye irritation	-	0.5782	57.82%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9912	99.12%
Ames mutagenesis	-	0.9344	93.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.5155	51.55%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5732	57.32%
skin sensitisation	-	0.6074	60.74%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.4696	46.96%
Acute Oral Toxicity (c)	IV	0.4928	49.28%
Estrogen receptor binding	-	0.6475	64.75%
Androgen receptor binding	-	0.7192	71.92%
Thyroid receptor binding	-	0.6351	63.51%
Glucocorticoid receptor binding	-	0.5543	55.43%
Aromatase binding	-	0.7160	71.60%
PPAR gamma	-	0.5225	52.25%
Honey bee toxicity	-	0.9482	94.82%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6818	68.18%
Fish aquatic toxicity	+	0.9876	98.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	97.90%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.02%	99.17%
CHEMBL2581	P07339	Cathepsin D	96.19%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.69%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.31%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.50%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.91%	93.56%
CHEMBL299	P17252	Protein kinase C alpha	91.83%	98.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.87%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.87%	100.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	89.67%	92.12%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.18%	92.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.59%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.31%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.19%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	85.69%	91.19%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.20%	91.81%
CHEMBL3401	O75469	Pregnane X receptor	84.87%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.44%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.67%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.28%	89.34%
CHEMBL5255	O00206	Toll-like receptor 4	83.00%	92.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.63%	90.17%
CHEMBL1907	P15144	Aminopeptidase N	82.57%	93.31%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.97%	85.94%
CHEMBL2996	Q05655	Protein kinase C delta	81.81%	97.79%
CHEMBL2885	P07451	Carbonic anhydrase III	81.43%	87.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.34%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.14%	96.90%

Plants that contains it

• Bridelia balansae

Cross-Links

• PubChem: 162885238
• LOTUS: LTS0269338
• wikiData: Q105225706