(6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyoct-7-enoic acid

Details

• Internal ID: 80f6fc53-6bff-4c8f-b94b-3ed5af2bfe49
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyoct-7-enoic acid
• SMILES (Canonical): C=CC(CCCCC(=O)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
• SMILES (Isomeric): C=C[C@@H](CCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O
• InChI: InChI=1S/C25H42O17/c1-2-10(5-3-4-6-14(28)29)39-25-22(19(34)16(31)12(7-26)40-25)42-24-21(36)18(33)17(32)13(41-24)9-38-23-20(35)15(30)11(27)8-37-23/h2,10-13,15-27,30-36H,1,3-9H2,(H,28,29)/t10-,11+,12+,13+,15-,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+/m0/s1
• InChI Key: WHIYEEOTOKLQHR-IUPWCWCHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₂O₁₇
• Molecular Weight: 614.60 g/mol
• Exact Mass: 614.24219987 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: -4.50

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	98.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.26%	99.17%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	92.85%	97.86%
CHEMBL2581	P07339	Cathepsin D	91.72%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.17%	83.57%
CHEMBL340	P08684	Cytochrome P450 3A4	89.28%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	88.47%	92.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	88.45%	92.32%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.21%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.61%	96.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.21%	98.75%
CHEMBL4040	P28482	MAP kinase ERK2	82.19%	83.82%
CHEMBL220	P22303	Acetylcholinesterase	81.73%	94.45%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	81.26%	98.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.25%	97.36%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.75%	91.24%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.49%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.33%	95.89%

Plants that contains it

• Acanthus ilicifolius

Cross-Links

• PubChem: 11114751
• LOTUS: LTS0236675
• wikiData: Q105305361