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Cochlearol Q

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 90236d24-6e08-472f-a3f3-065ac007c63a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name (4aR,6R)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-(2-hydroxypropan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H28O8/c1-19(2,27)16-6-8-20(3)17(28-16)7-9-21(29-20,18(25)26)11-15(24)13-10-12(22)4-5-14(13)23/h4-5,10,16-17,22-23,27H,6-9,11H2,1-3H3,(H,25,26)/t16-,17-,20?,21?/m1/s1
InChI Key VIJFMPKZZDWKGZ-FBIZOPLVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H28O8
Molecular Weight 408.40 g/mol
Exact Mass 408.17841785 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 1.80

Synonyms

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(4aR,6R)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-(2-hydroxypropan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-carboxylic acid
(4aR,6R)-2-(2-(2,5-dihydroxyphenyl)-2-oxoethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano(3,2-b)pyran-2-carboxylic acid
(4AR,6R)-2-(2-(2,5-dihydroxyphenyl)-2-oxoethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-octahydropyrano(3,2-b)pyran-2-carboxylate
(4AR,6R)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-(2-hydroxypropan-2-yl)-8a-methyl-octahydropyrano[3,2-b]pyran-2-carboxylate
RefChem:127336
CHEBI:227623

2D Structure

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2D Structure of Cochlearol Q

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 99.24% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.09% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.53% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.86% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.83% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.97% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.48% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.90% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 84.04% 91.19%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.03% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.35% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.32% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.54% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 82.46% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.05% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.49% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.34% 99.23%

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 146682402
LOTUS LTS0192297
wikiData Q105286851