Tetradecanoyl hexadecanoate

Details

• Internal ID: 800a35be-1c8a-4bbf-ae7f-29d3b7460ab6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: tetradecanoyl hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCC
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C30H58O3/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-30(32)33-29(31)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-28H2,1-2H3
• InChI Key: FUZWVPZUAINUPF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₈O₃
• Molecular Weight: 466.80 g/mol
• Exact Mass: 466.43859571 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 13.50
• Atomic LogP (AlogP): 10.24
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	-	0.5661	56.61%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6951	69.51%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9271	92.71%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8356	83.56%
P-glycoprotein inhibitior	-	0.5575	55.75%
P-glycoprotein substrate	-	0.9419	94.19%
CYP3A4 substrate	-	0.6573	65.73%
CYP2C9 substrate	-	0.6061	60.61%
CYP2D6 substrate	-	0.8514	85.14%
CYP3A4 inhibition	-	0.9504	95.04%
CYP2C9 inhibition	-	0.8782	87.82%
CYP2C19 inhibition	-	0.8975	89.75%
CYP2D6 inhibition	-	0.9429	94.29%
CYP1A2 inhibition	-	0.6901	69.01%
CYP2C8 inhibition	-	0.9304	93.04%
CYP inhibitory promiscuity	-	0.9082	90.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6123	61.23%
Carcinogenicity (trinary)	Non-required	0.6526	65.26%
Eye corrosion	+	0.9828	98.28%
Eye irritation	+	0.9475	94.75%
Skin irritation	-	0.7638	76.38%
Skin corrosion	-	0.6209	62.09%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6024	60.24%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5982	59.82%
skin sensitisation	-	0.8470	84.70%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.9465	94.65%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5346	53.46%
Acute Oral Toxicity (c)	III	0.7485	74.85%
Estrogen receptor binding	-	0.7287	72.87%
Androgen receptor binding	-	0.8391	83.91%
Thyroid receptor binding	-	0.5151	51.51%
Glucocorticoid receptor binding	-	0.7032	70.32%
Aromatase binding	-	0.7902	79.02%
PPAR gamma	-	0.6127	61.27%
Honey bee toxicity	-	0.9918	99.18%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	+	0.8223	82.23%
Fish aquatic toxicity	+	0.9813	98.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	96.43%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.41%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.19%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.97%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.77%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.45%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.72%	85.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.63%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.73%	92.86%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.33%	91.81%
CHEMBL5255	O00206	Toll-like receptor 4	82.72%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.78%	100.00%

Plants that contains it

• Apocynum venetum

Cross-Links

• PubChem: 53819951
• LOTUS: LTS0237642
• wikiData: Q105002222