(2S,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one

Details

• Internal ID: e3618359-f6d3-4938-9e01-b2bfd272b20d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2S,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3CC4=CCC5C(C4(CC3O)C)CCC(C5=O)C6=C(OC=C6)C)C)O)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](OC(C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CC[C@H](C6=O)C7=C(OC=C7)C)C)C)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
• InChI: InChI=1S/C46H70O18/c1-20-25(12-13-56-20)26-10-11-28-27(38(26)50)9-8-24-14-31(30(49)18-46(24,28)5)60-36-16-32(54-6)43(22(3)58-36)63-35-15-29(48)42(21(2)57-35)62-37-17-33(55-7)44(23(4)59-37)64-45-41(53)40(52)39(51)34(19-47)61-45/h8,12-13,21-23,26-37,39-45,47-49,51-53H,9-11,14-19H2,1-7H3/t21-,22-,23+,26+,27-,28+,29+,30-,31-,32+,33-,34-,35?,36+,37+,39-,40+,41-,42-,43-,44+,45+,46+/m1/s1
• InChI Key: LXQUMKIZBPMPDF-ZBUJJAMASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₀O₁₈
• Molecular Weight: 911.00 g/mol
• Exact Mass: 910.45621538 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: 1.40

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.17%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.85%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.36%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.94%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.70%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.42%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	90.27%	97.33%
CHEMBL226	P30542	Adenosine A1 receptor	89.80%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.34%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.20%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.86%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.63%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.82%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.66%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.78%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	85.58%	92.50%
CHEMBL2581	P07339	Cathepsin D	82.27%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.24%	99.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.93%	95.83%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.85%	86.92%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.12%	97.28%
CHEMBL4208	P20618	Proteasome component C5	80.79%	90.00%

Plants that contains it

• Vincetoxicum sublanceolatum

Cross-Links

• PubChem: 163186957
• LOTUS: LTS0165260
• wikiData: Q105197057