2-[(2S,4Z)-4-[(2E,4E,6E,8E,10Z,12E,14Z)-11,15-dichloro-15-[(2S,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: 17a25dda-c81c-430c-a035-0996c71e5ed4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2-[(2S,4Z)-4-[(2E,4E,6E,8E,10Z,12E,14Z)-11,15-dichloro-15-[(2S,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/C42H53Cl3N2O16/c1-20-16-24(45)36(60-20)23(44)14-11-13-22(43)12-9-7-5-4-6-8-10-15-26(48)30-32(52)25(17-29(46)50)47(39(30)56)40-37(33(53)27(49)18-58-40)63-41-35(55)34(54)28(19-59-41)62-42-38(57-3)31(51)21(2)61-42/h4-15,20-21,24-25,27-28,31,33-38,40-42,48-49,51,53-55H,16-19H2,1-3H3,(H2,46,50)/b5-4+,8-6+,9-7+,13-11+,15-10+,22-12-,23-14-,30-26-/t20-,21-,24+,25+,27-,28-,31-,33+,34-,35+,36-,37-,38+,40-,41+,42+/m1/s1
• InChI Key: PNDCCASNKRUOMF-DRDIMVMCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₃Cl₃N₂O₁₆
• Molecular Weight: 948.20 g/mol
• Exact Mass: 946.246067 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.31
• 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	-	0.8674	86.74%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Lysosomes	0.4768	47.68%
OATP2B1 inhibitior	-	0.7194	71.94%
OATP1B1 inhibitior	+	0.8155	81.55%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9841	98.41%
P-glycoprotein inhibitior	+	0.7363	73.63%
P-glycoprotein substrate	+	0.7754	77.54%
CYP3A4 substrate	+	0.7260	72.60%
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	+	0.7136	71.36%
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	-	0.9062	90.62%
Skin irritation	-	0.7715	77.15%
Skin corrosion	-	0.9235	92.35%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8288	82.88%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5305	53.05%
skin sensitisation	-	0.8535	85.35%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.9095	90.95%
Acute Oral Toxicity (c)	III	0.5855	58.55%
Estrogen receptor binding	+	0.8284	82.84%
Androgen receptor binding	+	0.6421	64.21%
Thyroid receptor binding	+	0.6249	62.49%
Glucocorticoid receptor binding	+	0.7711	77.11%
Aromatase binding	+	0.5803	58.03%
PPAR gamma	+	0.8065	80.65%
Honey bee toxicity	-	0.6319	63.19%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
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
CHEMBL4040	P28482	MAP kinase ERK2	98.57%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.60%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.38%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	93.16%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.97%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.64%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.63%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.61%	89.00%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	88.84%	91.83%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.19%	97.25%
CHEMBL4208	P20618	Proteasome component C5	87.79%	90.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.55%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.39%	93.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.03%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.92%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.65%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	85.44%	91.19%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.18%	86.92%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.01%	97.33%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	84.27%	80.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.96%	97.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.78%	95.89%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	82.59%	88.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.10%	95.58%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.01%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.70%	97.09%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.17%	92.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54704238
• LOTUS: LTS0206628
• wikiData: Q105211879