3-Tetracosa-1,6-dienoxypropane-1,2-diol

Details

• Internal ID: 3bf22657-9899-418f-904a-d61efe76f775
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycerol vinyl ethers
• IUPAC Name: 3-tetracosa-1,6-dienoxypropane-1,2-diol
• InChI: InChI=1S/C27H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-26-27(29)25-28/h18-19,23-24,27-29H,2-17,20-22,25-26H2,1H3
• InChI Key: UZMCKFMTMPGUBS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₅₂O₃
• Molecular Weight: 424.70 g/mol
• Exact Mass: 424.39164552 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 10.10
• Atomic LogP (AlogP): 7.86
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9696	96.96%
Caco-2	-	0.7375	73.75%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6275	62.75%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.8179	81.79%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7041	70.41%
BSEP inhibitior	-	0.5535	55.35%
P-glycoprotein inhibitior	-	0.6345	63.45%
P-glycoprotein substrate	-	0.8302	83.02%
CYP3A4 substrate	-	0.5523	55.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7735	77.35%
CYP3A4 inhibition	-	0.8614	86.14%
CYP2C9 inhibition	-	0.8914	89.14%
CYP2C19 inhibition	-	0.8111	81.11%
CYP2D6 inhibition	-	0.8854	88.54%
CYP1A2 inhibition	-	0.5335	53.35%
CYP2C8 inhibition	-	0.8510	85.10%
CYP inhibitory promiscuity	-	0.8935	89.35%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.7017	70.17%
Eye corrosion	-	0.9311	93.11%
Eye irritation	-	0.7436	74.36%
Skin irritation	-	0.8091	80.91%
Skin corrosion	-	0.9605	96.05%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6975	69.75%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	-	0.7741	77.41%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.8474	84.74%
Acute Oral Toxicity (c)	IV	0.6498	64.98%
Estrogen receptor binding	+	0.7264	72.64%
Androgen receptor binding	-	0.7383	73.83%
Thyroid receptor binding	+	0.6101	61.01%
Glucocorticoid receptor binding	-	0.4709	47.09%
Aromatase binding	-	0.6363	63.63%
PPAR gamma	+	0.5375	53.75%
Honey bee toxicity	-	0.9635	96.35%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5167	51.67%
Fish aquatic toxicity	+	0.6537	65.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.89%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.54%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.06%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.85%	92.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.86%	92.08%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.03%	91.81%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.87%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.82%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	86.63%	87.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.56%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.13%	94.45%
CHEMBL242	Q92731	Estrogen receptor beta	84.16%	98.35%
CHEMBL230	P35354	Cyclooxygenase-2	83.16%	89.63%
CHEMBL1781	P11387	DNA topoisomerase I	81.55%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.42%	91.11%
CHEMBL1907	P15144	Aminopeptidase N	80.31%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73836289
• LOTUS: LTS0269078
• wikiData: Q105282304