(1-Acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate

Details

• Internal ID: 8379db92-d8d1-4fcb-ba7c-72740e79419b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: (1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate
• InChI: InChI=1S/C27H48O9/c1-5-6-7-8-9-10-11-12-13-15-24(34-22(3)30)16-14-17-25(35-23(4)31)18-27(32)36-26(19-28)20-33-21(2)29/h24-26,28H,5-20H2,1-4H3
• InChI Key: UUMYGAVEBJQKTI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₈O₉
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.32983310 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.80
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 22

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	-	0.7403	74.03%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8197	81.97%
OATP2B1 inhibitior	-	0.5673	56.73%
OATP1B1 inhibitior	+	0.9004	90.04%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8070	80.70%
P-glycoprotein inhibitior	+	0.6682	66.82%
P-glycoprotein substrate	-	0.6894	68.94%
CYP3A4 substrate	+	0.5593	55.93%
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	-	0.8211	82.11%
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	-	0.7020	70.20%
Skin irritation	-	0.9192	91.92%
Skin corrosion	-	0.9841	98.41%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6615	66.15%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5264	52.64%
skin sensitisation	-	0.9501	95.01%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.8104	81.04%
Acute Oral Toxicity (c)	III	0.5301	53.01%
Estrogen receptor binding	+	0.7602	76.02%
Androgen receptor binding	-	0.6422	64.22%
Thyroid receptor binding	-	0.7096	70.96%
Glucocorticoid receptor binding	-	0.4647	46.47%
Aromatase binding	-	0.5663	56.63%
PPAR gamma	-	0.5270	52.70%
Honey bee toxicity	-	0.9396	93.96%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6705	67.05%
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	97.20%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.86%	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	92.03%	92.86%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.55%	97.21%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.87%	92.08%
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	87.36%	96.95%
CHEMBL5255	O00206	Toll-like receptor 4	84.71%	92.50%
CHEMBL4040	P28482	MAP kinase ERK2	83.57%	83.82%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.51%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.45%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	81.20%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	80.89%	94.73%

Plants that contains it

• Paulownia tomentosa

Cross-Links

• PubChem: 162881509
• LOTUS: LTS0203176
• wikiData: Q105279458