3-(2-chloroethyl)-1-cyclohexyl-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl]urea

Details

• Internal ID: 2ee9dbe2-8431-4993-a142-32da30deda52
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 3-(2-chloroethyl)-1-cyclohexyl-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl]urea
• InChI: InChI=1S/C19H35ClN2O6/c1-19(2,3)28-17-16(25)15(24)14(23)13(27-17)11-22(18(26)21-10-9-20)12-7-5-4-6-8-12/h12-17,23-25H,4-11H2,1-3H3,(H,21,26)/t13-,14-,15+,16-,17+/m1/s1
• InChI Key: SSPJXSLTNGJRDQ-UUAJXVIYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₅ClN₂O₆
• Molecular Weight: 422.90 g/mol
• Exact Mass: 422.2183645 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.19
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7139	71.39%
Caco-2	-	0.7097	70.97%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5033	50.33%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9107	91.07%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5171	51.71%
P-glycoprotein inhibitior	-	0.7545	75.45%
P-glycoprotein substrate	-	0.7703	77.03%
CYP3A4 substrate	+	0.6848	68.48%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	-	0.8189	81.89%
CYP2C9 inhibition	-	0.8423	84.23%
CYP2C19 inhibition	-	0.7870	78.70%
CYP2D6 inhibition	-	0.8522	85.22%
CYP1A2 inhibition	-	0.8861	88.61%
CYP2C8 inhibition	-	0.6857	68.57%
CYP inhibitory promiscuity	-	0.7435	74.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8038	80.38%
Carcinogenicity (trinary)	Non-required	0.5484	54.84%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9794	97.94%
Skin irritation	-	0.7646	76.46%
Skin corrosion	-	0.9293	92.93%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4784	47.84%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5343	53.43%
skin sensitisation	-	0.8530	85.30%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.5907	59.07%
Acute Oral Toxicity (c)	III	0.6005	60.05%
Estrogen receptor binding	+	0.5972	59.72%
Androgen receptor binding	+	0.5690	56.90%
Thyroid receptor binding	+	0.6822	68.22%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.4919	49.19%
PPAR gamma	+	0.5276	52.76%
Honey bee toxicity	-	0.8307	83.07%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.5427	54.27%

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	97.88%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.96%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	94.10%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.54%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.61%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.81%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	90.24%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	88.28%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.49%	94.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.07%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.50%	92.62%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.44%	96.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.79%	98.75%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.56%	95.64%
CHEMBL1914	P06276	Butyrylcholinesterase	83.38%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.26%	95.50%
CHEMBL5957	P21589	5'-nucleotidase	82.31%	97.78%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.73%	96.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.60%	93.56%
CHEMBL237	P41145	Kappa opioid receptor	81.50%	98.10%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	81.19%	95.27%
CHEMBL226	P30542	Adenosine A1 receptor	80.87%	95.93%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.84%	86.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.71%	99.17%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.24%	97.47%

Plants that contains it

• Parthenium hysterophorus

Cross-Links

• PubChem: 162821360
• LOTUS: LTS0163514
• wikiData: Q105259810