2-[(2S,4E)-4-[(2E,4E,6E,8E,10Z,12E,14E)-11-chloro-15-[(2R,3S,5R)-3-chloro-5-methyloxolan-2-yl]-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaenylidene]-1-[(2R,3R,4S,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl]acetamide

Details

• Internal ID: 80c9cd15-dc41-45f2-86b7-51be349d26ae
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2-[(2S,4E)-4-[(2E,4E,6E,8E,10Z,12E,14E)-11-chloro-15-[(2R,3S,5R)-3-chloro-5-methyloxolan-2-yl]-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaenylidene]-1-[(2R,3R,4S,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl]acetamide
• InChI: InChI=1S/C42H54Cl2N2O16/c1-21-17-24(44)28(59-21)16-12-11-14-23(43)13-9-7-5-4-6-8-10-15-26(47)31-33(51)25(18-30(45)49)46(39(31)55)40-37(34(52)27(48)19-57-40)62-41-36(54)35(53)29(20-58-41)61-42-38(56-3)32(50)22(2)60-42/h4-16,21-22,24-25,27-29,32,34-38,40-42,47-48,50,52-54H,17-20H2,1-3H3,(H2,45,49)/b5-4+,8-6+,9-7+,14-11+,15-10+,16-12+,23-13-,31-26+/t21-,22-,24+,25+,27-,28-,29-,32-,34+,35-,36+,37-,38+,40-,41+,42+/m1/s1
• InChI Key: ZKJYYAOTFJQDHK-QYMPOEDRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₄Cl₂N₂O₁₆
• Molecular Weight: 913.80 g/mol
• Exact Mass: 912.2850390 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.75
• H-Bond Acceptor: 16
• H-Bond Donor: 7
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7254	72.54%
Caco-2	-	0.8682	86.82%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Lysosomes	0.4768	47.68%
OATP2B1 inhibitior	-	0.7175	71.75%
OATP1B1 inhibitior	+	0.8245	82.45%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9802	98.02%
P-glycoprotein inhibitior	+	0.7314	73.14%
P-glycoprotein substrate	+	0.7683	76.83%
CYP3A4 substrate	+	0.7264	72.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8667	86.67%
CYP3A4 inhibition	-	0.7988	79.88%
CYP2C9 inhibition	-	0.8290	82.90%
CYP2C19 inhibition	-	0.7637	76.37%
CYP2D6 inhibition	-	0.8975	89.75%
CYP1A2 inhibition	-	0.9005	90.05%
CYP2C8 inhibition	+	0.7375	73.75%
CYP inhibitory promiscuity	-	0.9233	92.33%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7638	76.38%
Carcinogenicity (trinary)	Danger	0.4527	45.27%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9079	90.79%
Skin irritation	-	0.7715	77.15%
Skin corrosion	-	0.9235	92.35%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8221	82.21%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5231	52.31%
skin sensitisation	-	0.8535	85.35%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.9249	92.49%
Acute Oral Toxicity (c)	III	0.5855	58.55%
Estrogen receptor binding	+	0.8291	82.91%
Androgen receptor binding	+	0.6167	61.67%
Thyroid receptor binding	+	0.6468	64.68%
Glucocorticoid receptor binding	+	0.7745	77.45%
Aromatase binding	+	0.5463	54.63%
PPAR gamma	+	0.8096	80.96%
Honey bee toxicity	-	0.6205	62.05%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5466	54.66%
Fish aquatic toxicity	+	0.7672	76.72%

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	97.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.37%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.53%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.87%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.54%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.08%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.79%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	89.74%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.40%	89.00%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	88.98%	91.83%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.00%	93.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.25%	97.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.11%	96.77%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.64%	96.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	84.17%	80.33%
CHEMBL204	P00734	Thrombin	83.59%	96.01%
CHEMBL221	P23219	Cyclooxygenase-1	83.37%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.82%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.74%	95.89%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.90%	89.34%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.84%	97.36%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.74%	94.42%
CHEMBL3474	P14555	Phospholipase A2 group IIA	80.45%	94.05%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.02%	98.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 100966789
• LOTUS: LTS0034641
• wikiData: Q105378532