[(2R,3R,4S,5R)-2,3-diacetamido-4,5,6-triacetyloxyhexyl] acetate

Details

• Internal ID: 17aba533-d711-4e33-a966-21429339bbda
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(2R,3R,4S,5R)-2,3-diacetamido-4,5,6-triacetyloxyhexyl] acetate
• InChI: InChI=1S/C18H28N2O10/c1-9(21)19-15(7-27-11(3)23)17(20-10(2)22)18(30-14(6)26)16(29-13(5)25)8-28-12(4)24/h15-18H,7-8H2,1-6H3,(H,19,21)(H,20,22)/t15-,16+,17+,18+/m0/s1
• InChI Key: MUDKAABMFMCUBZ-BSDSXHPESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈N₂O₁₀
• Molecular Weight: 432.40 g/mol
• Exact Mass: 432.17439509 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -1.01
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6032	60.32%
Caco-2	-	0.6336	63.36%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7092	70.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9400	94.00%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5848	58.48%
P-glycoprotein inhibitior	+	0.5793	57.93%
P-glycoprotein substrate	-	0.7329	73.29%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6168	61.68%
CYP2D6 substrate	-	0.8700	87.00%
CYP3A4 inhibition	-	0.8282	82.82%
CYP2C9 inhibition	-	0.9045	90.45%
CYP2C19 inhibition	-	0.8655	86.55%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	-	0.8728	87.28%
CYP2C8 inhibition	-	0.9333	93.33%
CYP inhibitory promiscuity	-	0.8550	85.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6526	65.26%
Eye corrosion	-	0.9754	97.54%
Eye irritation	-	0.9189	91.89%
Skin irritation	-	0.8359	83.59%
Skin corrosion	-	0.9632	96.32%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4852	48.52%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5593	55.93%
skin sensitisation	-	0.9131	91.31%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5497	54.97%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.8324	83.24%
Acute Oral Toxicity (c)	III	0.7279	72.79%
Estrogen receptor binding	+	0.7410	74.10%
Androgen receptor binding	-	0.7661	76.61%
Thyroid receptor binding	+	0.6077	60.77%
Glucocorticoid receptor binding	+	0.5539	55.39%
Aromatase binding	-	0.5107	51.07%
PPAR gamma	+	0.7827	78.27%
Honey bee toxicity	-	0.7879	78.79%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.7694	76.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.99%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.98%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.49%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.33%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.48%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.73%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	85.59%	83.82%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.51%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.14%	94.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.57%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.08%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.96%	94.73%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.70%	89.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.69%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.56%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163001063
• LOTUS: LTS0019860
• wikiData: Q105172214