(1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-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-4-methoxy-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: 91e88d98-3db1-4635-8ce9-d6faa7e7d0d6
• 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)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-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-4-methoxy-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)OC1CC(C(C(O1)C)O)OC)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]1C[C@H]([C@@H]([C@H](O1)C)O)OC)OC)OC)OC)OC)C)C
• InChI: InChI=1S/C56H92O19/c1-27-35-14-15-42(57)55(35,8)43-26-41-54(7)18-17-34(20-33(54)16-19-56(41,74-27)75-43)69-44-22-37(60-10)50(29(3)65-44)71-46-24-39(62-12)52(31(5)67-46)73-48-25-40(63-13)53(32(6)68-48)72-47-23-38(61-11)51(30(4)66-47)70-45-21-36(59-9)49(58)28(2)64-45/h27-41,43-53,58H,14-26H2,1-13H3/t27-,28+,29+,30+,31+,32+,33-,34-,35-,36+,37-,38-,39+,40+,41+,43+,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54-,55+,56-/m0/s1
• InChI Key: VZNHBCCAYKHEEP-DYGRVHEWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₂O₁₉
• Molecular Weight: 1069.30 g/mol
• Exact Mass: 1068.62328070 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 4.70

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	96.84%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.77%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.13%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.50%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.13%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.05%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.85%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	87.69%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.05%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.09%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.00%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.99%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.66%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.19%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.48%	97.33%
CHEMBL5255	O00206	Toll-like receptor 4	81.73%	92.50%
CHEMBL1871	P10275	Androgen Receptor	81.57%	96.43%
CHEMBL2581	P07339	Cathepsin D	81.42%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	80.20%	94.75%

Plants that contains it

• Asclepias tuberosa

Cross-Links

• PubChem: 162920693
• LOTUS: LTS0134158
• wikiData: Q105299864