Eucalyptosin A

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	b6fb7ea1-d1a2-4aa8-92b4-4e1c74f0ab52
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides
IUPAC Name	(2R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenylacetonitrile
SMILES (Canonical)	C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O
SMILES (Isomeric)	C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI	InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)29-20-18(16(27)14(25)12(8-23)31-20)32-19-17(28)15(26)13(24)11(7-22)30-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19-,20+/m0/s1
InChI Key	YGHHWSRCTPQFFC-YSCNKMLASA-N
Popularity	0 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	-2.20

Synonyms

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3J363KK66E

99520-78-2

alpha-((2-o-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)benzeneacetonitrile, (R)-

(2R)-2-((2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl)oxy-2-phenyl-acetonitrile

UNII-3J363KK66E

DTXSID101145422

(alphaR)-alpha-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]benzeneacetonitrile

Benzeneacetonitrile, alpha-((2-o-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-, (R)-

BENZENEACETONITRILE, .ALPHA.-((2-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-, (.ALPHA.R)-

BENZENEACETONITRILE, .ALPHA.-((2-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-, (R)-

There are more than 10 synonyms. If you wish to see them all click here.

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	97.67%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.13%	94.62%
CHEMBL2581	P07339	Cathepsin D	91.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.17%	96.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.21%	94.23%
CHEMBL3401	O75469	Pregnane X receptor	87.39%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.31%	96.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.27%	94.08%
CHEMBL226	P30542	Adenosine A1 receptor	86.59%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	84.52%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.63%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.73%	95.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.09%	95.83%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.47%	99.17%
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.

Aconitum leucostomum

Aiouea montana

Aquilegia ecalcarata

Artemisia szowitziana

Blumea axillaris

Ceanothus velutinus

Chlorophytum borivilianum

Dipterocarpus dyeri

Fragaria vesca

Gamblea innovans

Garcinia scortechinii

Gardenia tubifera