(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2R,4R,5S,6S)-4-methoxy-5-[(2R,4R,5S,6S)-4-methoxy-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-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: 32cd79f2-0fe1-4155-a286-bf8f4b314631
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2R,4R,5S,6S)-4-methoxy-5-[(2R,4R,5S,6S)-4-methoxy-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-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)OC2CC3=CCC4C(C3(CC2O)C)CCC(C4=O)C5=C(OC=C5)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)OC
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H](C[C@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@@H](C4=O)C5=C(OC=C5)C)OC)O[C@@H]6C[C@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC
• InChI: InChI=1S/C47H72O18/c1-21-26(13-14-57-21)27-11-12-29-28(39(27)50)10-9-25-15-31(30(49)19-47(25,29)5)61-36-16-32(54-6)43(22(2)58-36)63-37-17-33(55-7)44(23(3)59-37)64-38-18-34(56-8)45(24(4)60-38)65-46-42(53)41(52)40(51)35(20-48)62-46/h9,13-14,22-24,27-38,40-46,48-49,51-53H,10-12,15-20H2,1-8H3/t22-,23-,24-,27+,28+,29-,30+,31+,32+,33+,34+,35+,36+,37+,38-,40+,41-,42+,43-,44-,45-,46-,47-/m0/s1
• InChI Key: UDXYGRVMRBJWDC-HRKDZGAUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₂O₁₈
• Molecular Weight: 925.10 g/mol
• Exact Mass: 924.47186544 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 1.90

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	99.03%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.27%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.70%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.06%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.36%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.25%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.72%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.34%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.33%	97.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.86%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.88%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.72%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.85%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.36%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	85.58%	92.50%
CHEMBL2581	P07339	Cathepsin D	83.60%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.59%	99.23%
CHEMBL4208	P20618	Proteasome component C5	82.43%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.85%	86.92%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.21%	97.28%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162918529
• LOTUS: LTS0126724
• wikiData: Q105270606