Cleistrioside-6

Details

• Internal ID: 53f3b50f-1210-42f3-bc1c-bdc71e4aca56
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
• SMILES (Canonical): CCCCCCCCCCCCOC1C(C(C(C(O1)C)OC2C(C(C(C(O2)C)OC(=O)C)OC3C(C(C(C(O3)C)O)OC(=O)C)OC(=O)C)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)OC(=O)C)OC(=O)C)O)O)O
• InChI: InChI=1S/C36H62O16/c1-8-9-10-11-12-13-14-15-16-17-18-44-34-27(42)26(41)29(20(3)46-34)51-35-28(43)32(30(21(4)47-35)48-22(5)37)52-36-33(50-24(7)39)31(49-23(6)38)25(40)19(2)45-36/h19-21,25-36,40-43H,8-18H2,1-7H3/t19-,20-,21-,25-,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-,36-/m0/s1
• InChI Key: PNOWIUNLBMXYKN-VVELKMDFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₂O₁₆
• Molecular Weight: 750.90 g/mol
• Exact Mass: 750.40378589 g/mol
• Topological Polar Surface Area (TPSA): 215.00 Ų
• XlogP: 3.60

Synonyms

• CHEMBL2204987

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.27%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.97%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.87%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.96%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.99%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	86.96%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	86.73%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.21%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.28%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.20%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.13%	89.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.08%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.91%	100.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.67%	81.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.65%	95.89%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.22%	85.94%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.32%	91.81%

Plants that contains it

• Cleistopholis glauca
• Cleistopholis patens

Cross-Links

• PubChem: 11636299
• LOTUS: LTS0060697
• wikiData: Q105212088