(4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one

Details

• Internal ID: 272098a5-d940-41fa-8e5f-545087c6d131
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CC6=CCC7C(C6(CC5O)C)CCC8=COC9(C8C(CO9)OC7=O)C)C)C)C)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](O[C@H](C[C@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@@H]5CC6=CC[C@@H]7[C@@H]([C@]6(C[C@H]5O)C)CCC8=CO[C@@]9([C@H]8[C@@H](CO9)OC7=O)C)C)C)C)OC)O
• InChI: InChI=1S/C48H74O18/c1-22-42(51)33(53-7)16-39(58-22)64-43-23(2)59-37(15-30(43)49)65-44-25(4)61-40(18-35(44)55-9)66-45-24(3)60-38(17-34(45)54-8)62-32-14-27-11-12-28-29(47(27,5)19-31(32)50)13-10-26-20-56-48(6)41(26)36(21-57-48)63-46(28)52/h11,20,22-25,28-45,49-51H,10,12-19,21H2,1-9H3/t22-,23-,24-,25+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,47+,48+/m1/s1
• InChI Key: ABYAPVRDBBDAQO-YEBKCKQASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₄O₁₈
• Molecular Weight: 939.10 g/mol
• Exact Mass: 938.48751551 g/mol
• Topological Polar Surface Area (TPSA): 207.00 Ų
• XlogP: 2.20

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	98.85%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.67%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.06%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.17%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.43%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.15%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.86%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.10%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.78%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.66%	97.14%
CHEMBL2581	P07339	Cathepsin D	86.40%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.26%	94.00%
CHEMBL1914	P06276	Butyrylcholinesterase	86.04%	95.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.99%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.97%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.55%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	85.48%	92.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.05%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.64%	92.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.39%	95.71%

Plants that contains it

• Vincetoxicum sublanceolatum

Cross-Links

• PubChem: 16093719
• LOTUS: LTS0037069
• wikiData: Q104908925