2-[(2S,4E)-4-[(2E,4E,6E,8E,10Z,12E,14Z,16E)-11-chloro-17-[(2S,3S,5R)-3-chloro-5-methyloxolan-2-yl]-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaenylidene]-1-[(2R,3R,4S,5R)-3-[(2S,3S,4S,5R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl]acetamide

Details

• Internal ID: 68a8609c-d7c7-4d11-a16c-f744c471b937
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2-[(2S,4E)-4-[(2E,4E,6E,8E,10Z,12E,14Z,16E)-11-chloro-17-[(2S,3S,5R)-3-chloro-5-methyloxolan-2-yl]-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaenylidene]-1-[(2R,3R,4S,5R)-3-[(2S,3S,4S,5R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl]acetamide
• InChI: InChI=1S/C43H54Cl2N2O16/c1-22-18-25(45)29(60-22)17-13-9-8-11-15-24(44)14-10-6-4-3-5-7-12-16-27(48)32-34(52)26(19-31(46)50)47(40(32)57)41-39(35(53)28(49)20-58-41)63-42-38(56)36(54)30(21-59-42)62-43-37(55)33(51)23(2)61-43/h3-17,22-23,25-26,28-30,33,35-39,41-43,48-49,51,53-56H,18-21H2,1-2H3,(H2,46,50)/b4-3+,7-5+,9-8-,10-6+,15-11+,16-12+,17-13+,24-14-,32-27+/t22-,23-,25+,26+,28-,29+,30-,33-,35+,36-,37+,38+,39-,41-,42+,43+/m1/s1
• InChI Key: RKYULEJVKNWHES-IEOMRKPXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₄Cl₂N₂O₁₆
• Molecular Weight: 925.80 g/mol
• Exact Mass: 924.2850390 g/mol
• Topological Polar Surface Area (TPSA): 277.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.65
• H-Bond Acceptor: 16
• H-Bond Donor: 8
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7822	78.22%
Caco-2	-	0.8663	86.63%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Lysosomes	0.4790	47.90%
OATP2B1 inhibitior	-	0.7176	71.76%
OATP1B1 inhibitior	+	0.8314	83.14%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9067	90.67%
BSEP inhibitior	+	0.9925	99.25%
P-glycoprotein inhibitior	+	0.7284	72.84%
P-glycoprotein substrate	+	0.7460	74.60%
CYP3A4 substrate	+	0.7194	71.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8667	86.67%
CYP3A4 inhibition	-	0.8707	87.07%
CYP2C9 inhibition	-	0.8080	80.80%
CYP2C19 inhibition	-	0.7140	71.40%
CYP2D6 inhibition	-	0.8997	89.97%
CYP1A2 inhibition	-	0.8906	89.06%
CYP2C8 inhibition	+	0.7128	71.28%
CYP inhibitory promiscuity	-	0.8568	85.68%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7738	77.38%
Carcinogenicity (trinary)	Danger	0.4349	43.49%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9065	90.65%
Skin irritation	-	0.7721	77.21%
Skin corrosion	-	0.9250	92.50%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8100	81.00%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.5144	51.44%
skin sensitisation	-	0.8534	85.34%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.9227	92.27%
Acute Oral Toxicity (c)	III	0.5896	58.96%
Estrogen receptor binding	+	0.8290	82.90%
Androgen receptor binding	+	0.6141	61.41%
Thyroid receptor binding	+	0.6232	62.32%
Glucocorticoid receptor binding	+	0.7518	75.18%
Aromatase binding	+	0.5550	55.50%
PPAR gamma	+	0.7889	78.89%
Honey bee toxicity	-	0.6366	63.66%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5366	53.66%
Fish aquatic toxicity	+	0.8518	85.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.03%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.20%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.55%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.42%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.41%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.67%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.12%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.21%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.87%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.64%	94.45%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.89%	97.33%
CHEMBL221	P23219	Cyclooxygenase-1	85.74%	90.17%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	84.80%	80.33%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	83.67%	91.83%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.57%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.53%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.28%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.16%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.77%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.32%	96.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.34%	94.42%
CHEMBL3474	P14555	Phospholipase A2 group IIA	81.29%	94.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.60%	95.89%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.29%	98.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 100966786
• LOTUS: LTS0242894
• wikiData: Q105239657