[(1S)-1-[(1S,2R)-2-[(1R)-2-[(1R,4aR,6S,8aR)-4a-hydroxy-6-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8a-methyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl]-1-benzoyloxyethyl]-1-hydroxy-2-methyl-3-oxocyclopentyl]ethyl] benzoate

Details

• Internal ID: 22536a97-0cf1-435c-b7df-dc0107c7bf71
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(1S)-1-[(1S,2R)-2-[(1R)-2-[(1R,4aR,6S,8aR)-4a-hydroxy-6-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8a-methyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl]-1-benzoyloxyethyl]-1-hydroxy-2-methyl-3-oxocyclopentyl]ethyl] benzoate
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4CCC5(C(C(=O)C=CC5(C4)O)CC(C6(C(=O)CCC6(C(C)OC(=O)C7=CC=CC=C7)O)C)OC(=O)C8=CC=CC=C8)C)C)C)OC)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5([C@H](C(=O)C=C[C@@]5(C4)O)C[C@H]([C@]6(C(=O)CC[C@]6([C@H](C)OC(=O)C7=CC=CC=C7)O)C)OC(=O)C8=CC=CC=C8)C)C)C)OC)O
• InChI: InChI=1S/C55H74O18/c1-30-47(59)40(64-7)27-45(66-30)73-49-32(3)68-46(28-41(49)65-8)72-48-31(2)67-44(26-39(48)57)70-36-19-22-52(5)37(38(56)20-23-54(52,62)29-36)25-43(71-51(61)35-17-13-10-14-18-35)53(6)42(58)21-24-55(53,63)33(4)69-50(60)34-15-11-9-12-16-34/h9-18,20,23,30-33,36-37,39-41,43-49,57,59,62-63H,19,21-22,24-29H2,1-8H3/t30-,31+,32+,33-,36-,37-,39-,40+,41-,43+,44-,45-,46-,47-,48+,49+,52+,53+,54-,55+/m0/s1
• InChI Key: VHWDZTYTHHGYMO-WMWXBTKXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₇₄O₁₈
• Molecular Weight: 1023.20 g/mol
• Exact Mass: 1022.48751551 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: 4.20

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	98.66%	91.11%
CHEMBL4072	P07858	Cathepsin B	96.77%	93.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.01%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	95.54%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.22%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.91%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	94.38%	91.49%
CHEMBL221	P23219	Cyclooxygenase-1	93.21%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.96%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.18%	99.23%
CHEMBL2581	P07339	Cathepsin D	92.12%	98.95%
CHEMBL4302	P08183	P-glycoprotein 1	91.76%	92.98%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	91.06%	94.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.94%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.39%	92.62%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.72%	83.00%
CHEMBL5028	O14672	ADAM10	86.07%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.85%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.08%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.47%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.19%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.59%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.29%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.59%	100.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.83%	95.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.78%	93.99%

Plants that contains it

• Cynanchum viminale subsp. viminale

Cross-Links

• PubChem: 101189297
• LOTUS: LTS0101545
• wikiData: Q105286656