methyl (2S)-2-[(2R,4R)-4-ethyl-2-methyl-5-oxooxolan-2-yl]-2-hydroxypropanoate

Details

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Internal ID 53b704c7-3830-45e7-b42f-68e6601fa37c
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name methyl (2S)-2-[(2R,4R)-4-ethyl-2-methyl-5-oxooxolan-2-yl]-2-hydroxypropanoate
SMILES (Canonical) CCC1CC(OC1=O)(C)C(C)(C(=O)OC)O
SMILES (Isomeric) CC[C@@H]1C[C@](OC1=O)(C)[C@@](C)(C(=O)OC)O
InChI InChI=1S/C11H18O5/c1-5-7-6-10(2,16-8(7)12)11(3,14)9(13)15-4/h7,14H,5-6H2,1-4H3/t7-,10-,11-/m1/s1
InChI Key PAZKVHTZNPAXBQ-AVPPRXQKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C11H18O5
Molecular Weight 230.26 g/mol
Exact Mass 230.11542367 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 0.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2S)-2-[(2R,4R)-4-ethyl-2-methyl-5-oxooxolan-2-yl]-2-hydroxypropanoate

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.85% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.19% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.88% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.77% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.18% 96.77%
CHEMBL2581 P07339 Cathepsin D 88.86% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.07% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.47% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.36% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.01% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.66% 94.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.12% 95.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.92% 96.38%

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.
Ligularia dentata

Cross-Links

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PubChem 162871474
LOTUS LTS0071268
wikiData Q105204979