(2R)-1-[2,6-dihydroxy-4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]-2-methylbutan-1-one

Details

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Internal ID faa485ff-7766-4c20-abab-4349ac752dfb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name (2R)-1-[2,6-dihydroxy-4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]-2-methylbutan-1-one
SMILES (Canonical) CCC(C)C(=O)C1=C(C=C(C=C1O)OCC=C(C)CO)O
SMILES (Isomeric) CC[C@@H](C)C(=O)C1=C(C=C(C=C1O)OC/C=C(\C)/CO)O
InChI InChI=1S/C16H22O5/c1-4-11(3)16(20)15-13(18)7-12(8-14(15)19)21-6-5-10(2)9-17/h5,7-8,11,17-19H,4,6,9H2,1-3H3/b10-5+/t11-/m1/s1
InChI Key UAUIMUAUJLWUSY-IGLBNKAOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H22O5
Molecular Weight 294.34 g/mol
Exact Mass 294.14672380 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 3.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-1-[2,6-dihydroxy-4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]-2-methylbutan-1-one

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
CHEMBL2581 P07339 Cathepsin D 95.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.02% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.96% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.47% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.69% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 90.60% 94.73%
CHEMBL4208 P20618 Proteasome component C5 87.98% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.50% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.58% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.46% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.11% 86.33%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 83.47% 97.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.54% 89.00%
CHEMBL2535 P11166 Glucose transporter 81.41% 98.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.32% 91.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.22% 96.95%

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.
Helichrysum asperum

Cross-Links

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PubChem 163193619
LOTUS LTS0136884
wikiData Q105269086