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Julibrine II

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 93cbcc2e-b8cb-4576-9929-dcd5261bc12f
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives > Pyridoxines
IUPAC Name 5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol
SMILES (Canonical) CC1=NC=C(C(=C1O)COC)COC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O
SMILES (Isomeric) CC1=NC=C(C(=C1O)COC)COC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O
InChI InChI=1S/C20H31NO12/c1-9-13(24)11(6-29-2)10(3-21-9)5-30-18-16(15(26)14(25)12(4-22)32-18)33-19-17(27)20(28,7-23)8-31-19/h3,12,14-19,22-28H,4-8H2,1-2H3
InChI Key OGMDYCDHLSLDDN-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H31NO12
Molecular Weight 477.50 g/mol
Exact Mass 477.18462542 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP -3.20

Synonyms

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142628-29-3
5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol
DTXSID90931551
AKOS040745915
3-Hydroxy-5-hydroxymethyl-4-methoxy-methyl-2-methylpyridine 5'-O-beta-apiofuranosyl(1-2)beta-glucopyranoside
[5-Hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methyl 2-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside
beta-D-Glucopyranoside, (5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl)methyl 2-O-D-apio-beta-D-furanosyl-

2D Structure

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2D Structure of Julibrine II

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 97.96% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.79% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 94.71% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.51% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 94.34% 97.53%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.62% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.97% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.53% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 89.00% 94.73%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.70% 97.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.96% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.86% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.47% 86.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.54% 93.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.42% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.98% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.19% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.32% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.11% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.30% 94.33%
CHEMBL1937 Q92769 Histone deacetylase 2 80.91% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.76% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.59% 90.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.52% 83.57%

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.
Albizia julibrissin

Cross-Links

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PubChem 196917
LOTUS LTS0065896
wikiData Q82907113