2-[(2S,3R,4S,5S,6S)-6-[(1R)-1-[(2R,5S,7S,8R,9R)-2-[(2R,5R)-5-[(2R,3R,5R)-3-[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5-[(2R,3R,5S,6R)-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-2,4-dihydroxy-5-methoxy-3-methyloxan-2-yl]acetic acid

Details

• Internal ID: ef0ff6ca-65b6-41fa-8e16-051835a92174
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-[(2S,3R,4S,5S,6S)-6-[(1R)-1-[(2R,5S,7S,8R,9R)-2-[(2R,5R)-5-[(2R,3R,5R)-3-[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5-[(2R,3R,5S,6R)-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-2,4-dihydroxy-5-methoxy-3-methyloxan-2-yl]acetic acid
• SMILES (Canonical): CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)O)OC)C)O)C)C)OC7CC(C(C(O7)C)OC)OC)(C)O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@](O[C@H]1[C@H]2C[C@H]([C@@H](O2)[C@]3(CC[C@@H](O3)[C@]4(CC[C@]5(O4)C[C@@H]([C@H]([C@@H](O5)[C@@H](C)[C@H]6[C@H]([C@H]([C@H]([C@@](O6)(CC(=O)O)O)C)O)OC)C)O)C)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)OC)OC)(C)O)C
• InChI: InChI=1S/C46H78O17/c1-22-17-23(2)44(9,51)60-36(22)30-18-31(57-34-19-29(53-10)39(54-11)27(6)56-34)41(58-30)43(8)14-13-32(59-43)42(7)15-16-45(63-42)20-28(47)24(3)37(61-45)25(4)38-40(55-12)35(50)26(5)46(52,62-38)21-33(48)49/h22-32,34-41,47,50-52H,13-21H2,1-12H3,(H,48,49)/t22-,23+,24-,25-,26-,27+,28+,29+,30-,31-,32-,34+,35+,36-,37-,38+,39+,40+,41-,42-,43-,44-,45+,46+/m1/s1
• InChI Key: YLJZFEIUUCJGFL-YFDOBUSLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₈O₁₇
• Molecular Weight: 903.10 g/mol
• Exact Mass: 902.52390102 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: 3.40

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
CHEMBL204	P00734	Thrombin	99.67%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.44%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.86%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	97.73%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.71%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.25%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.24%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	91.18%	91.19%
CHEMBL2581	P07339	Cathepsin D	90.04%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.57%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.78%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.51%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.42%	97.28%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.31%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.16%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.65%	92.62%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.60%	91.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.49%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	86.20%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.49%	96.95%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	83.06%	97.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.87%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.66%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.43%	85.31%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.91%	89.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.80%	99.15%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.13%	100.00%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.11%	97.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163051681
• LOTUS: LTS0113261
• wikiData: Q105350160