(1S,4R,5S,8R,10S,13S,14R,19R,20R)-10-[(2R,3R,4S,5R)-4-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosa-15,17-dien-22-one

Details

• Internal ID: 2ee07601-e5c6-4d77-b87c-1cee7776c1ab
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (1S,4R,5S,8R,10S,13S,14R,19R,20R)-10-[(2R,3R,4S,5R)-4-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosa-15,17-dien-22-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4C=CC6=C7C(C8(CCC7(CCC65C)C(=O)O8)C)(C)O)C)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@]5([C@@H]4C=CC6=C7[C@@]([C@]8(CC[C@]7(CC[C@@]65C)C(=O)O8)C)(C)O)C)C)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
• InChI: InChI=1S/C53H82O22/c1-22-30(57)33(60)36(63)42(68-22)74-40-38(72-45-39(35(62)32(59)26(20-55)70-45)73-43-37(64)34(61)31(58)25(19-54)69-43)24(56)21-67-44(40)71-29-12-13-48(4)27(47(29,2)3)11-14-50(6)28(48)10-9-23-41-52(8,66)51(7)16-18-53(41,46(65)75-51)17-15-49(23,50)5/h9-10,22,24-40,42-45,54-64,66H,11-21H2,1-8H3/t22-,24+,25+,26+,27-,28+,29-,30+,31+,32+,33-,34+,35+,36+,37+,38-,39-,40+,42+,43-,44+,45-,48-,49-,50-,51+,52+,53-/m0/s1
• InChI Key: PXJKXHHGJOPHNG-HLLCAIFRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₂O₂₂
• Molecular Weight: 1071.20 g/mol
• Exact Mass: 1070.52977424 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: -0.80

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	99.02%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.37%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.91%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.02%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.16%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	91.87%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.79%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.95%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.74%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.32%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.88%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.95%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.23%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.21%	92.94%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.35%	91.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.82%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	81.82%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.80%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.51%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.13%	96.61%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.95%	99.23%
CHEMBL4208	P20618	Proteasome component C5	80.44%	90.00%

Plants that contains it

• Ilex kaushue

Cross-Links

• PubChem: 163057105
• LOTUS: LTS0123337
• wikiData: Q105216207