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Byelyankacin

Table of Contents

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 e3e4fa05-5474-4bd2-ad53-f945d7986ea9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name (E)-3-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enenitrile
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC=C(C=C2)C=CC#N)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=CC=C(C=C2)/C=C/C#N)O)O)O
InChI InChI=1S/C15H17NO5/c1-9-12(17)13(18)14(19)15(20-9)21-11-6-4-10(5-7-11)3-2-8-16/h2-7,9,12-15,17-19H,1H3/b3-2+
InChI Key HHRFWKLBYKKKMP-NSCUHMNNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H17NO5
Molecular Weight 291.30 g/mol
Exact Mass 291.11067264 g/mol
Topological Polar Surface Area (TPSA) 103.00 Ų
XlogP 0.70

Synonyms

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(E)-3-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enenitrile
(E)-3-(4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl)prop-2-enenitrile
RefChem:122439
4-(2-isocyanovinyl)phenyl alpha-l-rhamnopyranoside
SCHEMBL30206644
CHEBI:213775

2D Structure

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2D Structure of Byelyankacin

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
CHEMBL2039 P27338 Monoamine oxidase B 97.53% 92.51%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.10% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.16% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.58% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.54% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 92.15% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 90.99% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.93% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.71% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.33% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 86.68% 94.73%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.37% 94.80%
CHEMBL4208 P20618 Proteasome component C5 84.66% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.19% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.94% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.75% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139585975
LOTUS LTS0175889
wikiData Q77496044