(2S,3R,4R,5R,6S)-2-[2-(aminomethyl)phenoxy]-6-methyloxane-3,4,5-triol

Details

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Internal ID aa8fe7fe-453b-4856-9fa7-c64622e761cc
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name (2S,3R,4R,5R,6S)-2-[2-(aminomethyl)phenoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC=CC=C2CN)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=CC=C2CN)O)O)O
InChI InChI=1S/C13H19NO5/c1-7-10(15)11(16)12(17)13(18-7)19-9-5-3-2-4-8(9)6-14/h2-5,7,10-13,15-17H,6,14H2,1H3/t7-,10-,11+,12+,13-/m0/s1
InChI Key ATQGYQHJFMZNGI-HPMQQCADSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H19NO5
Molecular Weight 269.29 g/mol
Exact Mass 269.12632271 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP -1.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6S)-2-[2-(aminomethyl)phenoxy]-6-methyloxane-3,4,5-triol

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 97.81% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.88% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.31% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.40% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.25% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.68% 89.62%
CHEMBL226 P30542 Adenosine A1 receptor 84.82% 95.93%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.57% 90.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.14% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.77% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 81.45% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.24% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.43% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.00% 94.00%

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.
Reseda odorata

Cross-Links

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PubChem 162860040
LOTUS LTS0101071
wikiData Q104918596