(R)-3-(3'-acetyl-2',6'-dihydroxy-5'-methylphenyl)-2-methylpropionic acid methyl ester

Details

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Internal ID 9cdacbb0-3a4e-42c3-98bb-59228157c71c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name methyl (2R)-3-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-2-methylpropanoate
SMILES (Canonical) CC1=CC(=C(C(=C1O)CC(C)C(=O)OC)O)C(=O)C
SMILES (Isomeric) CC1=CC(=C(C(=C1O)C[C@@H](C)C(=O)OC)O)C(=O)C
InChI InChI=1S/C14H18O5/c1-7-5-10(9(3)15)13(17)11(12(7)16)6-8(2)14(18)19-4/h5,8,16-17H,6H2,1-4H3/t8-/m1/s1
InChI Key YMKRRWJKCZXDHU-MRVPVSSYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C14H18O5
Molecular Weight 266.29 g/mol
Exact Mass 266.11542367 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 2.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (R)-3-(3'-acetyl-2',6'-dihydroxy-5'-methylphenyl)-2-methylpropionic acid methyl ester

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 96.30% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.85% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 91.62% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.26% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.83% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.18% 94.45%
CHEMBL4208 P20618 Proteasome component C5 86.27% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.91% 95.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.65% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.76% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.29% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.68% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.35% 91.07%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.04% 100.00%
CHEMBL2535 P11166 Glucose transporter 81.54% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.73% 96.95%

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 139586859
LOTUS LTS0274270
wikiData Q77516236