[(1R)-1-[(1R,2S)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-1-methyl-5-oxocyclopentyl]-2-[(1R,6S,8aR)-6-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-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-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-oxo-1,3,5,6,7,8-hexahydronaphthalen-1-yl]ethyl] (E)-3-phenylprop-2-enoate

Details

• Internal ID: b9c5c758-a38b-4a13-b3aa-e80909ca500b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(1R)-1-[(1R,2S)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-1-methyl-5-oxocyclopentyl]-2-[(1R,6S,8aR)-6-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-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-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-oxo-1,3,5,6,7,8-hexahydronaphthalen-1-yl]ethyl] (E)-3-phenylprop-2-enoate
• InChI: InChI=1S/C60H88O20/c1-32-54(65)43(67-9)28-51(71-32)78-56-34(3)73-53(30-45(56)69-11)80-57-35(4)74-52(31-46(57)70-12)79-55-33(2)72-50(29-44(55)68-10)76-40-22-24-58(7)39(26-40)19-20-42(62)41(58)27-48(77-49(64)21-18-38-16-14-13-15-17-38)59(8)47(63)23-25-60(59,66)36(5)75-37(6)61/h13-19,21,32-36,40-41,43-46,48,50-57,65-66H,20,22-31H2,1-12H3/b21-18+/t32-,33+,34+,35-,36-,40-,41-,43+,44-,45-,46-,48+,50-,51-,52-,53-,54-,55+,56+,57+,58-,59+,60+/m0/s1
• InChI Key: DXGMFVJSUTZNST-VAYDDJLJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₈₈O₂₀
• Molecular Weight: 1129.30 g/mol
• Exact Mass: 1128.58689519 g/mol
• Topological Polar Surface Area (TPSA): 238.00 Ų
• XlogP: 4.60

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	99.42%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.61%	86.33%
CHEMBL2581	P07339	Cathepsin D	97.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.95%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.76%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.54%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.30%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.85%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.56%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	91.37%	91.49%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.74%	94.08%
CHEMBL5028	O14672	ADAM10	89.72%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.26%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.95%	92.62%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	87.16%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.33%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.10%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.90%	94.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.57%	94.62%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.32%	89.67%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.77%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.41%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.33%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.88%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	81.74%	83.82%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.76%	100.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.14%	83.00%

Plants that contains it

• Cynanchum wilfordii

Cross-Links

• PubChem: 127031203
• LOTUS: LTS0072695
• wikiData: Q104990998