[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-3-acetyloxyoctadecanoate

Details

• Internal ID: 14fb17cd-e188-45a5-b674-e8ab037357bb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-3-acetyloxyoctadecanoate
• InChI: InChI=1S/C25H46O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31-22(3)28)18-25(29)32-24(19-26)20-30-21(2)27/h23-24,26H,4-20H2,1-3H3/t23-,24+/m1/s1
• InChI Key: WYYNBKNXTZIOIR-RPWUZVMVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₆O₇
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.32435380 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 5.26
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9445	94.45%
Caco-2	-	0.6328	63.28%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8197	81.97%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9003	90.03%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8229	82.29%
P-glycoprotein inhibitior	+	0.5737	57.37%
P-glycoprotein substrate	-	0.7275	72.75%
CYP3A4 substrate	+	0.5502	55.02%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.8669	86.69%
CYP3A4 inhibition	-	0.6802	68.02%
CYP2C9 inhibition	-	0.8751	87.51%
CYP2C19 inhibition	-	0.8461	84.61%
CYP2D6 inhibition	-	0.9292	92.92%
CYP1A2 inhibition	-	0.8513	85.13%
CYP2C8 inhibition	-	0.8410	84.10%
CYP inhibitory promiscuity	-	0.9454	94.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7323	73.23%
Carcinogenicity (trinary)	Non-required	0.6184	61.84%
Eye corrosion	-	0.8964	89.64%
Eye irritation	+	0.5689	56.89%
Skin irritation	-	0.9192	91.92%
Skin corrosion	-	0.9841	98.41%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7539	75.39%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5264	52.64%
skin sensitisation	-	0.9501	95.01%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.8218	82.18%
Acute Oral Toxicity (c)	III	0.5301	53.01%
Estrogen receptor binding	+	0.6768	67.68%
Androgen receptor binding	-	0.6606	66.06%
Thyroid receptor binding	-	0.7236	72.36%
Glucocorticoid receptor binding	+	0.6140	61.40%
Aromatase binding	-	0.6621	66.21%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9434	94.34%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6605	66.05%
Fish aquatic toxicity	+	0.8537	85.37%

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	97.19%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.07%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.36%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.04%	92.86%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.12%	97.21%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.21%	91.81%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.91%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.73%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.55%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.04%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	84.25%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.51%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.02%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	81.99%	91.19%
CHEMBL299	P17252	Protein kinase C alpha	80.10%	98.03%

Plants that contains it

• Paulownia tomentosa

Cross-Links

• PubChem: 101491180
• LOTUS: LTS0151102
• wikiData: Q105322819