CID 10004724

Details

• Internal ID: 5e925510-9d64-4b99-8ead-107d1896ab45
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
• IUPAC Name: (2S,4S,5R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-(hydroxymethyl)pyrrolidine-2-carboxylic acid
• InChI: InChI=1S/C14H24N2O12S/c1-5(19)15-10-11(20)12(28-29(23,24)25)9(4-18)27-14(10)26-8-2-6(13(21)22)16-7(8)3-17/h6-12,14,16-18,20H,2-4H2,1H3,(H,15,19)(H,21,22)(H,23,24,25)/t6-,7+,8-,9+,10+,11+,12+,14+/m0/s1
• InChI Key: FKTBPFXEHOYGEZ-IZHHZIKYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄N₂O₁₂S
• Molecular Weight: 444.41 g/mol
• Exact Mass: 444.10499538 g/mol
• Topological Polar Surface Area (TPSA): 230.00 Ų
• XlogP: -6.50
• Atomic LogP (AlogP): -4.05
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8393	83.93%
Caco-2	-	0.9276	92.76%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5117	51.17%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8492	84.92%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8653	86.53%
P-glycoprotein inhibitior	-	0.7419	74.19%
P-glycoprotein substrate	-	0.5944	59.44%
CYP3A4 substrate	+	0.6304	63.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8356	83.56%
CYP3A4 inhibition	-	0.9046	90.46%
CYP2C9 inhibition	-	0.8297	82.97%
CYP2C19 inhibition	-	0.7931	79.31%
CYP2D6 inhibition	-	0.8979	89.79%
CYP1A2 inhibition	-	0.8636	86.36%
CYP2C8 inhibition	-	0.7459	74.59%
CYP inhibitory promiscuity	-	0.9594	95.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5656	56.56%
Carcinogenicity (trinary)	Non-required	0.6115	61.15%
Eye corrosion	-	0.9767	97.67%
Eye irritation	-	0.9626	96.26%
Skin irritation	-	0.7737	77.37%
Skin corrosion	-	0.9140	91.40%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4725	47.25%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.6323	63.23%
skin sensitisation	-	0.8390	83.90%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6474	64.74%
Acute Oral Toxicity (c)	III	0.5527	55.27%
Estrogen receptor binding	+	0.6336	63.36%
Androgen receptor binding	-	0.5436	54.36%
Thyroid receptor binding	-	0.5417	54.17%
Glucocorticoid receptor binding	-	0.6232	62.32%
Aromatase binding	+	0.5563	55.63%
PPAR gamma	-	0.5376	53.76%
Honey bee toxicity	-	0.7090	70.90%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.4363	43.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.54%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.35%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.90%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.51%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.92%	97.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	89.18%	95.83%
CHEMBL340	P08684	Cytochrome P450 3A4	88.79%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	88.77%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	88.75%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.69%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.65%	96.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.54%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.46%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	80.70%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10004724
• LOTUS: LTS0247822
• wikiData: Q76414944