[5-Acetyloxy-2-(acetyloxymethyl)-4-(2-methylbutanoyloxy)-6-octoxyoxan-3-yl] 2-methylbutanoate

Details

• Internal ID: 799d2034-0038-4ecd-99b3-c09aad9e3a4e
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [5-acetyloxy-2-(acetyloxymethyl)-4-(2-methylbutanoyloxy)-6-octoxyoxan-3-yl] 2-methylbutanoate
• InChI: InChI=1S/C28H48O10/c1-8-11-12-13-14-15-16-33-28-25(35-21(7)30)24(38-27(32)19(5)10-3)23(37-26(31)18(4)9-2)22(36-28)17-34-20(6)29/h18-19,22-25,28H,8-17H2,1-7H3
• InChI Key: JQZJQFWBPIOHOB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈O₁₀
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.32474772 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.50
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9242	92.42%
Caco-2	-	0.6535	65.35%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8083	80.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8444	84.44%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9156	91.56%
P-glycoprotein inhibitior	+	0.7779	77.79%
P-glycoprotein substrate	-	0.8624	86.24%
CYP3A4 substrate	+	0.5937	59.37%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8968	89.68%
CYP3A4 inhibition	-	0.8371	83.71%
CYP2C9 inhibition	-	0.9410	94.10%
CYP2C19 inhibition	+	0.5574	55.74%
CYP2D6 inhibition	-	0.9054	90.54%
CYP1A2 inhibition	-	0.8264	82.64%
CYP2C8 inhibition	-	0.7205	72.05%
CYP inhibitory promiscuity	-	0.9177	91.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5823	58.23%
Eye corrosion	-	0.9656	96.56%
Eye irritation	-	0.8293	82.93%
Skin irritation	-	0.8269	82.69%
Skin corrosion	-	0.9696	96.96%
Ames mutagenesis	-	0.8954	89.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4870	48.70%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	-	0.9405	94.05%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.5799	57.99%
Acute Oral Toxicity (c)	III	0.6789	67.89%
Estrogen receptor binding	+	0.7548	75.48%
Androgen receptor binding	+	0.5873	58.73%
Thyroid receptor binding	-	0.5374	53.74%
Glucocorticoid receptor binding	+	0.7849	78.49%
Aromatase binding	+	0.5894	58.94%
PPAR gamma	+	0.5691	56.91%
Honey bee toxicity	-	0.9244	92.44%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5618	56.18%
Fish aquatic toxicity	+	0.9283	92.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.58%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.44%	97.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.58%	97.29%
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.76%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.17%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	92.41%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.14%	96.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.19%	96.47%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.91%	85.94%
CHEMBL3401	O75469	Pregnane X receptor	89.33%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.91%	97.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.28%	92.86%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.19%	83.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	85.15%	80.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.61%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.94%	91.19%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.84%	94.80%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.40%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.09%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.05%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	81.89%	87.45%
CHEMBL2996	Q05655	Protein kinase C delta	81.72%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.41%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.21%	82.50%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.51%	96.00%

Plants that contains it

• Arctostaphylos pumila

Cross-Links

• PubChem: 162988107
• LOTUS: LTS0107087
• wikiData: Q105133771