[(E)-3-methyloctadec-2-enyl] (5R,9S)-5,9,12-trimethyltridecanoate

Details

• Internal ID: 1b045604-a68d-4eb0-886a-d207a9d8ba3f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
• IUPAC Name: [(E)-3-methyloctadec-2-enyl] (5R,9S)-5,9,12-trimethyltridecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=CCOC(=O)CCCC(C)CCCC(C)CCC(C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCC/C(=C/COC(=O)CCC[C@H](C)CCC[C@H](C)CCC(C)C)/C
• InChI: InChI=1S/C35H68O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34(6)29-30-37-35(36)26-21-25-32(4)23-20-24-33(5)28-27-31(2)3/h29,31-33H,7-28,30H2,1-6H3/b34-29+/t32-,33+/m1/s1
• InChI Key: NXYNTHCSPIVNNX-JNQIFOFOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₈O₂
• Molecular Weight: 520.90 g/mol
• Exact Mass: 520.52193141 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 15.50
• Atomic LogP (AlogP): 12.01
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 27

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	-	0.6852	68.52%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5488	54.88%
OATP2B1 inhibitior	+	0.5702	57.02%
OATP1B1 inhibitior	+	0.9208	92.08%
OATP1B3 inhibitior	+	0.9094	90.94%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9626	96.26%
P-glycoprotein inhibitior	+	0.6415	64.15%
P-glycoprotein substrate	-	0.7010	70.10%
CYP3A4 substrate	+	0.5430	54.30%
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	-	0.8312	83.12%
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	-	0.6558	65.58%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9912	99.12%
Ames mutagenesis	-	0.9044	90.44%
Human Ether-a-go-go-Related Gene inhibition	+	0.6807	68.07%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5393	53.93%
skin sensitisation	-	0.6074	60.74%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.6158	61.58%
Acute Oral Toxicity (c)	IV	0.4928	49.28%
Estrogen receptor binding	+	0.5533	55.33%
Androgen receptor binding	-	0.7958	79.58%
Thyroid receptor binding	-	0.6296	62.96%
Glucocorticoid receptor binding	-	0.4875	48.75%
Aromatase binding	-	0.6425	64.25%
PPAR gamma	+	0.5314	53.14%
Honey bee toxicity	-	0.9449	94.49%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6918	69.18%
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	97.34%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.82%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.41%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.16%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.30%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.47%	85.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.54%	93.56%
CHEMBL299	P17252	Protein kinase C alpha	89.67%	98.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.56%	100.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	89.39%	92.12%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.75%	92.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.29%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	86.48%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.73%	96.47%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.42%	89.34%
CHEMBL2885	P07451	Carbonic anhydrase III	85.05%	87.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.91%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	83.54%	91.19%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.35%	91.81%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.15%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.09%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.24%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	80.57%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.56%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.38%	94.33%
CHEMBL2996	Q05655	Protein kinase C delta	80.22%	97.79%
CHEMBL1907	P15144	Aminopeptidase N	80.10%	93.31%

Plants that contains it

• Leucosceptrum canum

Cross-Links

• PubChem: 163191161
• LOTUS: LTS0156188
• wikiData: Q105187381