(2R)-2-phenyl-2-[(4S,5S)-3,4,5-trihydroxy-6-[[(3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	6d06e4c5-0e8e-4efa-a0ed-fc9f37bcf2d2
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides
IUPAC Name	(2R)-2-phenyl-2-[(4S,5S)-3,4,5-trihydroxy-6-[[(3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
SMILES (Canonical)	C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
SMILES (Isomeric)	C1=CC=C(C=C1)[C@H](C#N)OC2C([C@H]([C@@H](C(O2)COC3[C@@H](C([C@@H]([C@H](O3)CO)O)O)O)O)O)O
InChI	InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12?,13+,14+,15?,16-,17+,18?,19?,20?/m0/s1
InChI Key	XUCIJNAGGSZNQT-MUXXRXLQSA-N
Popularity	650 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₇NO₁₁
Molecular Weight	457.40 g/mol
Exact Mass	457.15841068 g/mol
Topological Polar Surface Area (TPSA)	202.00 Å²
XlogP	-2.70

Synonyms

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29883-15-6

BCP28269

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	97.86%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.46%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.59%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.39%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.73%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	90.93%	95.93%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.10%	94.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.00%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	87.68%	94.73%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.98%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.46%	86.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.90%	95.83%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.43%	86.92%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.23%	95.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.12%	83.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.