2-[(2S,4E)-4-[(2E,4E,6E,8E,10E,12E,14E,16E)-11,17-dichloro-1-hydroxyoctadeca-2,4,6,8,10,12,14,16-octaenylidene]-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: 688d2aea-9a3a-419b-88bb-65238abbac4b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2-[(2S,4E)-4-[(2E,4E,6E,8E,10E,12E,14E,16E)-11,17-dichloro-1-hydroxyoctadeca-2,4,6,8,10,12,14,16-octaenylidene]-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
• SMILES (Canonical): CC1C(C(C(O1)OC2COC(C(C2O)O)OC3C(C(COC3N4C(C(=O)C(=C(C=CC=CC=CC=CC=C(C=CC=CC=C(C)Cl)Cl)O)C4=O)CC(=O)N)O)O)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](CO[C@H]3N4[C@H](C(=O)/C(=C(/C=C/C=C/C=C/C=C/C=C(\C=C\C=C\C=C(/C)\Cl)/Cl)\O)/C4=O)CC(=O)N)O)O)OC)O
• InChI: InChI=1S/C40H50Cl2N2O15/c1-21(41)14-10-9-12-16-23(42)15-11-7-5-4-6-8-13-17-25(45)29-31(49)24(18-28(43)47)44(37(29)53)38-35(32(50)26(46)19-55-38)59-39-34(52)33(51)27(20-56-39)58-40-36(54-3)30(48)22(2)57-40/h4-17,22,24,26-27,30,32-36,38-40,45-46,48,50-52H,18-20H2,1-3H3,(H2,43,47)/b5-4+,8-6+,10-9+,11-7+,16-12+,17-13+,21-14+,23-15+,29-25+/t22-,24+,26-,27-,30-,32+,33-,34+,35-,36+,38-,39+,40+/m1/s1
• InChI Key: PLUSNOWKJZSMMW-TXNACTMLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₀Cl₂N₂O₁₅
• Molecular Weight: 869.70 g/mol
• Exact Mass: 868.2588243 g/mol
• Topological Polar Surface Area (TPSA): 257.00 Ų
• XlogP: 1.70

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	98.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.00%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.82%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.13%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.26%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	90.40%	91.19%
CHEMBL2581	P07339	Cathepsin D	89.94%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.40%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.78%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.55%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.35%	90.17%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	84.81%	91.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.73%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.53%	96.00%
CHEMBL4208	P20618	Proteasome component C5	81.63%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.52%	97.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.50%	96.77%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.02%	97.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.74%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 100975901
• LOTUS: LTS0092971
• wikiData: Q105211246