3-Amino-4-[6-[7-[30-[2-[4-(5-amino-4-hydroxy-6-methyloxan-2-yl)oxy-5-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid

Details

• Internal ID: 213560d6-e383-4392-9879-702ceaf0ffe1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 3-amino-4-[6-[7-[30-[2-[4-(5-amino-4-hydroxy-6-methyloxan-2-yl)oxy-5-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid
• SMILES (Canonical): CC1CCC(CC(CC(CC=CC(=O)OC(C(C2C(O2)C(CCCC(C(C(CC(C(C3CC(C(C(O3)(CC1OC4C(C(OC(C4O)OC5C(C(C(OC5O)C)OC6C(C(C(C(O6)C)O)OC7CC(C(C(O7)C)O)O)O)OC8CC(C(C(O8)C)N)O)C)O)O)O)O)C)O)O)C)O)O)C)C(C)C(C(C)C(C(C)C(C)OC9CC(C(C(O9)C)NC(=O)C1=C(C(=C(N1C)Cl)Cl)Cl)OC(=O)C1=C(C(=[N+](C=C1)[O-])C(=O)O)N)O)O)O)O)O
• SMILES (Isomeric): CC1CCC(CC(CC(CC=CC(=O)OC(C(C2C(O2)C(CCCC(C(C(CC(C(C3CC(C(C(O3)(CC1OC4C(C(OC(C4O)OC5C(C(C(OC5O)C)OC6C(C(C(C(O6)C)O)OC7CC(C(C(O7)C)O)O)O)OC8CC(C(C(O8)C)N)O)C)O)O)O)O)C)O)O)C)O)O)C)C(C)C(C(C)C(C(C)C(C)OC9CC(C(C(O9)C)NC(=O)C1=C(C(=C(N1C)Cl)Cl)Cl)OC(=O)C1=C(C(=[N+](C=C1)[O-])C(=O)O)N)O)O)O)O)O
• InChI: InChI=1S/C96H154Cl3N5O42/c1-34-22-23-49(106)27-50(107)26-48(105)18-16-21-62(115)140-80(39(6)74(117)38(5)73(116)35(2)41(8)131-65-32-60(139-92(127)51-24-25-104(130)72(69(51)101)91(125)126)70(43(10)133-65)102-90(124)71-66(97)67(98)89(99)103(71)15)40(7)81-83(143-81)53(109)20-17-19-52(108)36(3)54(110)28-55(111)37(4)59-29-58(114)88(123)96(129,146-59)33-61(34)138-84-76(119)45(12)137-95(78(84)121)145-87-86(142-63-30-56(112)68(100)42(9)132-63)82(47(14)135-93(87)128)144-94-79(122)85(77(120)46(13)136-94)141-64-31-57(113)75(118)44(11)134-64/h16,21,24-25,34-50,52-61,63-65,68,70,73-88,93-95,105-114,116-123,128-129H,17-20,22-23,26-33,100-101H2,1-15H3,(H,102,124)(H,125,126)
• InChI Key: ZFZPBUDXKXGHLD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₆H₁₅₄Cl₃N₅O₄₂
• Molecular Weight: 2156.60 g/mol
• Exact Mass: 2154.916752 g/mol
• Topological Polar Surface Area (TPSA): 739.00 Ų
• XlogP: -1.80

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
CHEMBL1914	P06276	Butyrylcholinesterase	99.26%	95.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.55%	94.45%
CHEMBL4072	P07858	Cathepsin B	98.29%	93.67%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	98.14%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.02%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.94%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.08%	95.17%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	95.95%	87.67%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.96%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.59%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.18%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.05%	93.56%
CHEMBL4208	P20618	Proteasome component C5	93.62%	90.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	93.03%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.79%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.60%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.38%	86.33%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	92.35%	97.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	90.08%	94.42%
CHEMBL340	P08684	Cytochrome P450 3A4	89.83%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.14%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.61%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.23%	89.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.07%	90.71%
CHEMBL226	P30542	Adenosine A1 receptor	86.07%	95.93%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.63%	96.90%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.56%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.04%	91.07%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	84.52%	92.78%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.51%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.07%	97.14%
CHEMBL3384	Q16512	Protein kinase N1	83.93%	80.71%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.80%	92.29%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.55%	91.03%
CHEMBL5028	O14672	ADAM10	83.40%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.08%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.50%	96.47%
CHEMBL5255	O00206	Toll-like receptor 4	82.49%	92.50%
CHEMBL3837	P07711	Cathepsin L	81.36%	96.61%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.11%	95.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.65%	96.00%
CHEMBL3572	P11597	Cholesteryl ester transfer protein	80.01%	92.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163196091
• LOTUS: LTS0207335
• wikiData: Q104202368