[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate

Details

• Internal ID: fccdfe58-7167-4f53-9b5f-e5f9c2e27fe6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
• IUPAC Name: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES (Canonical): CCCCCC=CCC=CCCCCCCCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C
• SMILES (Isomeric): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C
• InChI: InChI=1S/C38H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h11-12,14-15,32,34-36H,7-10,13,16-31,33H2,1-6H3/b12-11-,15-14-,37-32+/t35-,36-/m1/s1
• InChI Key: AZVBWBSWMFXNTB-PZTAYFGOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₇₀O₂
• Molecular Weight: 559.00 g/mol
• Exact Mass: 558.53758147 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 15.60
• Atomic LogP (AlogP): 12.73
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 28

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	-	0.7458	74.58%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5488	54.88%
OATP2B1 inhibitior	-	0.5696	56.96%
OATP1B1 inhibitior	+	0.7960	79.60%
OATP1B3 inhibitior	+	0.9094	90.94%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9583	95.83%
P-glycoprotein inhibitior	+	0.6575	65.75%
P-glycoprotein substrate	-	0.6443	64.43%
CYP3A4 substrate	+	0.5746	57.46%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8782	87.82%
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	-	0.6991	69.91%
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	-	0.8273	82.73%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9912	99.12%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3915	39.15%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5717	57.17%
skin sensitisation	-	0.6074	60.74%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.8122	81.22%
Acute Oral Toxicity (c)	IV	0.4928	49.28%
Estrogen receptor binding	+	0.6574	65.74%
Androgen receptor binding	-	0.6913	69.13%
Thyroid receptor binding	-	0.5452	54.52%
Glucocorticoid receptor binding	+	0.5772	57.72%
Aromatase binding	-	0.6114	61.14%
PPAR gamma	-	0.5268	52.68%
Honey bee toxicity	-	0.9484	94.84%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7878	78.78%
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
CHEMBL3060	Q9Y345	Glycine transporter 2	98.53%	99.17%
CHEMBL2581	P07339	Cathepsin D	96.84%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	96.83%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.35%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.19%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.99%	92.86%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.43%	85.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.75%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.23%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	87.09%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.98%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.97%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.83%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	86.73%	93.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.16%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.83%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.48%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.30%	96.47%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.43%	91.81%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.43%	94.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.57%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.35%	86.33%
CHEMBL2885	P07451	Carbonic anhydrase III	81.28%	87.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.58%	91.11%

Plants that contains it

• Aristolochia fontanesii
• Fatsia japonica

Cross-Links

• PubChem: 99646783
• LOTUS: LTS0174079
• wikiData: Q104921945