8-[5-[4-Hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-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: b6b93c25-8d14-4797-bdac-1dffcad7d1f8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 8-[5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-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(CC2OC)OC3CCC4(C5CCC6=COC7(C6C(CO7)OC(=O)C5CC=C4C3)C)C)C)O)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)OC
• SMILES (Isomeric): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3CCC4(C5CCC6=COC7(C6C(CO7)OC(=O)C5CC=C4C3)C)C)C)O)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)OC
• InChI: InChI=1S/C53H82O24/c1-22-46(75-38-17-32(64-7)48(24(3)70-38)77-51-45(61)43(59)41(57)35(74-51)20-65-50-44(60)42(58)40(56)33(18-54)73-50)30(55)15-36(68-22)76-47-23(2)69-37(16-31(47)63-6)71-27-12-13-52(4)26(14-27)9-10-28-29(52)11-8-25-19-66-53(5)39(25)34(21-67-53)72-49(28)62/h9,19,22-24,27-48,50-51,54-61H,8,10-18,20-21H2,1-7H3
• InChI Key: BJLXLLOVBLKQLF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₂O₂₄
• Molecular Weight: 1103.20 g/mol
• Exact Mass: 1102.51960348 g/mol
• Topological Polar Surface Area (TPSA): 317.00 Ų
• XlogP: -1.00

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	99.35%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.26%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.06%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.59%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.57%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.40%	100.00%
CHEMBL2581	P07339	Cathepsin D	93.37%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.95%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.71%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.04%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.82%	94.00%
CHEMBL1914	P06276	Butyrylcholinesterase	88.05%	95.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.89%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.33%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.72%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.37%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.98%	94.33%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.97%	97.33%
CHEMBL2996	Q05655	Protein kinase C delta	85.30%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.06%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.45%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.81%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.44%	95.50%
CHEMBL1871	P10275	Androgen Receptor	82.10%	96.43%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.89%	86.92%
CHEMBL5028	O14672	ADAM10	81.64%	97.50%

Plants that contains it

• Vincetoxicum forrestii

Cross-Links

• PubChem: 73797147
• LOTUS: LTS0100893
• wikiData: Q104937168