Dodecatrienyl stearate

Details

• Internal ID: 36c67862-109a-48cf-94b0-3dad7c81652d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: dodeca-1,3,5-trienyl octadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC(=O)OC=CC=CC=CCCCCCC
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC(=O)OC=CC=CC=CCCCCCC
• InChI: InChI=1S/C30H54O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h14,21,23,25,27,29H,3-13,15-20,22,24,26,28H2,1-2H3
• InChI Key: FEEYELFSFXWLMT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₄O₂
• Molecular Weight: 446.70 g/mol
• Exact Mass: 446.412380961 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 13.10
• Atomic LogP (AlogP): 10.39
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	-	0.6020	60.20%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Plasma membrane	0.6923	69.23%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.8208	82.08%
OATP1B3 inhibitior	+	0.8468	84.68%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8871	88.71%
P-glycoprotein inhibitior	-	0.4821	48.21%
P-glycoprotein substrate	-	0.9186	91.86%
CYP3A4 substrate	-	0.5596	55.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8742	87.42%
CYP3A4 inhibition	-	0.9505	95.05%
CYP2C9 inhibition	-	0.9321	93.21%
CYP2C19 inhibition	-	0.9306	93.06%
CYP2D6 inhibition	-	0.9465	94.65%
CYP1A2 inhibition	+	0.6453	64.53%
CYP2C8 inhibition	-	0.7561	75.61%
CYP inhibitory promiscuity	-	0.7995	79.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.6802	68.02%
Eye corrosion	+	0.9807	98.07%
Eye irritation	+	0.6089	60.89%
Skin irritation	+	0.6412	64.12%
Skin corrosion	-	0.9844	98.44%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7265	72.65%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5678	56.78%
skin sensitisation	+	0.9090	90.90%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.9880	98.80%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.5525	55.25%
Acute Oral Toxicity (c)	III	0.7450	74.50%
Estrogen receptor binding	+	0.5417	54.17%
Androgen receptor binding	-	0.5647	56.47%
Thyroid receptor binding	-	0.5136	51.36%
Glucocorticoid receptor binding	-	0.6955	69.55%
Aromatase binding	-	0.7069	70.69%
PPAR gamma	-	0.7114	71.14%
Honey bee toxicity	-	0.9726	97.26%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.9253	92.53%
Fish aquatic toxicity	+	0.9823	98.23%

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	97.85%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	96.79%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.89%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.57%	92.08%
CHEMBL2581	P07339	Cathepsin D	92.47%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.93%	96.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.78%	85.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.45%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.54%	92.86%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.41%	91.81%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.01%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	83.80%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.18%	100.00%
CHEMBL1781	P11387	DNA topoisomerase I	82.83%	97.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.05%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129775684
• LOTUS: LTS0207734
• wikiData: Q104375754