Dihexadecyl pentacosanedioate

Details

• Internal ID: 393d883e-0e1e-4d36-bc48-a2e5de9fc326
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
• IUPAC Name: dihexadecyl pentacosanedioate
• InChI: InChI=1S/C57H112O4/c1-3-5-7-9-11-13-15-17-30-34-38-42-46-50-54-60-56(58)52-48-44-40-36-32-28-26-24-22-20-19-21-23-25-27-29-33-37-41-45-49-53-57(59)61-55-51-47-43-39-35-31-18-16-14-12-10-8-6-4-2/h3-55H2,1-2H3
• InChI Key: XOQILVWJEXSZBA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₁₁₂O₄
• Molecular Weight: 861.50 g/mol
• Exact Mass: 860.85606205 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 26.40
• Atomic LogP (AlogP): 20.01
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 54

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9750	97.50%
Caco-2	-	0.6998	69.98%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8018	80.18%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9259	92.59%
P-glycoprotein inhibitior	+	0.6406	64.06%
P-glycoprotein substrate	-	0.9492	94.92%
CYP3A4 substrate	-	0.6020	60.20%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9260	92.60%
CYP2C9 inhibition	-	0.9174	91.74%
CYP2C19 inhibition	-	0.9297	92.97%
CYP2D6 inhibition	-	0.9035	90.35%
CYP1A2 inhibition	-	0.8530	85.30%
CYP2C8 inhibition	-	0.8862	88.62%
CYP inhibitory promiscuity	-	0.8941	89.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6723	67.23%
Carcinogenicity (trinary)	Non-required	0.6859	68.59%
Eye corrosion	+	0.8290	82.90%
Eye irritation	+	0.7106	71.06%
Skin irritation	-	0.8960	89.60%
Skin corrosion	-	0.9902	99.02%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5372	53.72%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5535	55.35%
skin sensitisation	-	0.9582	95.82%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5915	59.15%
Acute Oral Toxicity (c)	IV	0.6445	64.45%
Estrogen receptor binding	+	0.6572	65.72%
Androgen receptor binding	-	0.8786	87.86%
Thyroid receptor binding	-	0.5863	58.63%
Glucocorticoid receptor binding	-	0.5121	51.21%
Aromatase binding	-	0.7213	72.13%
PPAR gamma	+	0.6070	60.70%
Honey bee toxicity	-	0.9882	98.82%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7618	76.18%
Fish aquatic toxicity	+	0.9796	97.96%

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	96.91%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.74%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.37%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.20%	85.94%
CHEMBL230	P35354	Cyclooxygenase-2	90.93%	89.63%
CHEMBL2581	P07339	Cathepsin D	89.09%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	87.08%	98.03%
CHEMBL2885	P07451	Carbonic anhydrase III	84.93%	87.45%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.01%	96.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.53%	91.81%
CHEMBL5255	O00206	Toll-like receptor 4	83.45%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.92%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.62%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.24%	100.00%

Plants that contains it

• Vachellia nilotica

Cross-Links

• PubChem: 162862117
• LOTUS: LTS0169947
• wikiData: Q105337868