(1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-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-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one

Details

• Internal ID: 42bff03b-b5c1-4c1f-a773-f5f838980a60
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-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-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one
• SMILES (Canonical): CC1C2CCC(=O)C2(C3CC4C5(CCC(CC5CCC4(O1)O3)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)OC)OC)OC)C)C
• SMILES (Isomeric): C[C@H]1[C@@H]2CCC(=O)[C@@]2([C@H]3C[C@@H]4[C@]5(CC[C@@H](C[C@@H]5CC[C@]4(O1)O3)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]8C[C@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)OC)OC)OC)C)C
• InChI: InChI=1S/C55H90O21/c1-25-32-12-13-39(57)54(32,7)40-23-38-53(6)16-15-31(18-30(53)14-17-55(38,75-25)76-40)69-41-19-33(61-8)48(26(2)65-41)71-42-20-34(62-9)49(27(3)66-42)72-43-21-35(63-10)50(28(4)67-43)73-44-22-36(64-11)51(29(5)68-44)74-52-47(60)46(59)45(58)37(24-56)70-52/h25-38,40-52,56,58-60H,12-24H2,1-11H3/t25-,26+,27+,28+,29+,30-,31-,32-,33-,34-,35+,36+,37+,38+,40+,41-,42-,43-,44-,45+,46-,47+,48+,49+,50+,51+,52-,53-,54+,55-/m0/s1
• InChI Key: QGABNUDFDSOBRD-PHSWJIFNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₀O₂₁
• Molecular Weight: 1087.30 g/mol
• Exact Mass: 1086.59745988 g/mol
• Topological Polar Surface Area (TPSA): 246.00 Ų
• XlogP: 2.70

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	98.15%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.07%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.11%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.87%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.82%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	90.83%	95.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.71%	96.21%
CHEMBL1937	Q92769	Histone deacetylase 2	89.61%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.77%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.71%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.31%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.51%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.90%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.46%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	84.45%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.19%	99.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.68%	97.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.74%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.64%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.36%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.08%	99.17%

Plants that contains it

• Asclepias tuberosa

Cross-Links

• PubChem: 162848996
• LOTUS: LTS0131725
• wikiData: Q105219874