11-Oxooctacosyl hexadecanoate

Details

• Internal ID: a543d57d-f90c-4159-96d5-685df71a33cb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
• IUPAC Name: 11-oxooctacosyl hexadecanoate
• InChI: InChI=1S/C44H86O3/c1-3-5-7-9-11-13-15-17-18-20-21-23-27-31-35-39-43(45)40-36-32-28-25-26-30-34-38-42-47-44(46)41-37-33-29-24-22-19-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
• InChI Key: GUFBMSRDDKGXTH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₈₆O₃
• Molecular Weight: 663.20 g/mol
• Exact Mass: 662.65769660 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 19.30
• Atomic LogP (AlogP): 15.35
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 41

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	-	0.6636	66.36%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8674	86.74%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9003	90.03%
P-glycoprotein inhibitior	+	0.5916	59.16%
P-glycoprotein substrate	-	0.9224	92.24%
CYP3A4 substrate	-	0.5718	57.18%
CYP2C9 substrate	-	0.6285	62.85%
CYP2D6 substrate	-	0.8613	86.13%
CYP3A4 inhibition	-	0.9219	92.19%
CYP2C9 inhibition	-	0.9025	90.25%
CYP2C19 inhibition	-	0.9268	92.68%
CYP2D6 inhibition	-	0.9116	91.16%
CYP1A2 inhibition	-	0.6685	66.85%
CYP2C8 inhibition	-	0.8248	82.48%
CYP inhibitory promiscuity	-	0.8331	83.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6723	67.23%
Carcinogenicity (trinary)	Non-required	0.6566	65.66%
Eye corrosion	+	0.8689	86.89%
Eye irritation	+	0.8143	81.43%
Skin irritation	-	0.8493	84.93%
Skin corrosion	-	0.9808	98.08%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5754	57.54%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5535	55.35%
skin sensitisation	-	0.6980	69.80%
Respiratory toxicity	-	0.9556	95.56%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5855	58.55%
Acute Oral Toxicity (c)	III	0.8139	81.39%
Estrogen receptor binding	+	0.6065	60.65%
Androgen receptor binding	-	0.8449	84.49%
Thyroid receptor binding	-	0.6169	61.69%
Glucocorticoid receptor binding	-	0.4808	48.08%
Aromatase binding	-	0.7292	72.92%
PPAR gamma	+	0.6060	60.60%
Honey bee toxicity	-	0.9796	97.96%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7718	77.18%
Fish aquatic toxicity	+	0.9596	95.96%

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%
CHEMBL230	P35354	Cyclooxygenase-2	92.46%	89.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.97%	85.94%
CHEMBL2581	P07339	Cathepsin D	89.13%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	88.18%	98.03%
CHEMBL2885	P07451	Carbonic anhydrase III	84.93%	87.45%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.01%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.96%	92.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.87%	95.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.53%	91.81%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.62%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.39%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.38%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.24%	100.00%

Plants that contains it

• Osmunda regalis

Cross-Links

• PubChem: 163192533
• LOTUS: LTS0003985
• wikiData: Q105020072