2-[(2S,3R,4S,5S,6S)-6-[[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile

Details

• Internal ID: 42eb7846-b817-46c7-8f81-d175637867c7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides
• IUPAC Name: 2-[(2S,3R,4S,5S,6S)-6-[[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile
• SMILES (Canonical): CCC(C)(C#N)OC1C(C(C(C(O1)C(C2C(C(CO2)(CO)O)O)O)O)O)O
• SMILES (Isomeric): CCC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([C@H]2[C@@H](C(CO2)(CO)O)O)O)O)O)O
• InChI: InChI=1S/C16H27NO10/c1-3-15(2,4-17)27-14-9(21)7(19)8(20)11(26-14)10(22)12-13(23)16(24,5-18)6-25-12/h7-14,18-24H,3,5-6H2,1-2H3/t7-,8-,9+,10?,11-,12-,13-,14-,15?,16?/m0/s1
• InChI Key: MIRNGICCHAQGMM-ULPCSGKVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₇NO₁₀
• Molecular Weight: 393.39 g/mol
• Exact Mass: 393.16349606 g/mol
• Topological Polar Surface Area (TPSA): 193.00 Ų
• XlogP: -3.50

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.59%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.42%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.42%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.12%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.64%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	91.30%	89.63%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.44%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.82%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.51%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	89.22%	90.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.05%	95.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.48%	92.86%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.33%	98.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.03%	86.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.83%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.72%	89.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.92%	100.00%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	83.25%	93.85%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.29%	82.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.13%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.11%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.87%	86.33%
CHEMBL1871	P10275	Androgen Receptor	80.77%	96.43%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.71%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.19%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.07%	92.62%

Plants that contains it

• Manihot esculenta

Cross-Links

• PubChem: 163190440
• LOTUS: LTS0167176
• wikiData: Q105165190