[(4R)-5-[2-(5,8-dioxonaphthalen-2-yl)ethyl]-4,6-dimethylhept-5-enyl] hexacosanoate

Details

• Internal ID: 02a2ea72-f1a1-48df-ac0c-35f6a6e4a22d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
• IUPAC Name: [(4R)-5-[2-(5,8-dioxonaphthalen-2-yl)ethyl]-4,6-dimethylhept-5-enyl] hexacosanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCC(C)C(=C(C)C)CCC1=CC2=C(C=C1)C(=O)C=CC2=O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC[C@@H](C)C(=C(C)C)CCC1=CC2=C(C=C1)C(=O)C=CC2=O
• InChI: InChI=1S/C47H76O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-47(50)51-37-28-29-40(4)42(39(2)3)33-31-41-32-34-43-44(38-41)46(49)36-35-45(43)48/h32,34-36,38,40H,5-31,33,37H2,1-4H3/t40-/m1/s1
• InChI Key: OVAKALBDGKRYHF-RRHRGVEJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₄
• Molecular Weight: 705.10 g/mol
• Exact Mass: 704.57436090 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 17.90
• Atomic LogP (AlogP): 14.23
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 32

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.7963	79.63%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8591	85.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8769	87.69%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9875	98.75%
P-glycoprotein inhibitior	+	0.7287	72.87%
P-glycoprotein substrate	+	0.7033	70.33%
CYP3A4 substrate	+	0.6405	64.05%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.8813	88.13%
CYP3A4 inhibition	+	0.5229	52.29%
CYP2C9 inhibition	+	0.6822	68.22%
CYP2C19 inhibition	+	0.8162	81.62%
CYP2D6 inhibition	-	0.7525	75.25%
CYP1A2 inhibition	+	0.6479	64.79%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.6484	64.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6260	62.60%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8675	86.75%
Skin irritation	-	0.8610	86.10%
Skin corrosion	-	0.9858	98.58%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6708	67.08%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5518	55.18%
skin sensitisation	-	0.7435	74.35%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6147	61.47%
Acute Oral Toxicity (c)	IV	0.5102	51.02%
Estrogen receptor binding	+	0.6808	68.08%
Androgen receptor binding	+	0.8284	82.84%
Thyroid receptor binding	-	0.6829	68.29%
Glucocorticoid receptor binding	+	0.5682	56.82%
Aromatase binding	-	0.5811	58.11%
PPAR gamma	-	0.4844	48.44%
Honey bee toxicity	-	0.9395	93.95%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6741	67.41%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.64%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	98.19%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.44%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.38%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.27%	95.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.74%	92.08%
CHEMBL2996	Q05655	Protein kinase C delta	93.64%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.32%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.60%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.42%	90.71%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	90.55%	95.34%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.51%	100.00%
CHEMBL2039	P27338	Monoamine oxidase B	88.65%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.07%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.87%	93.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.02%	94.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.67%	96.37%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.13%	96.95%
CHEMBL1907	P15144	Aminopeptidase N	83.88%	93.31%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.38%	96.90%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.64%	89.34%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.86%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.66%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.34%	96.00%

Plants that contains it

• Varronia polycephala

Cross-Links

• PubChem: 162857656
• LOTUS: LTS0273256
• wikiData: Q105200559