[(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate

Details

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Internal ID ac72e7f6-365c-4d0f-939e-8921c075c7d7
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
IUPAC Name [(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate
SMILES (Canonical) CC(C)CC(=O)NC(=O)C1=COC(=CC1=O)C(C2=CC=CC=C2)OC(=O)C
SMILES (Isomeric) CC(C)CC(=O)NC(=O)C1=COC(=CC1=O)[C@@H](C2=CC=CC=C2)OC(=O)C
InChI InChI=1S/C20H21NO6/c1-12(2)9-18(24)21-20(25)15-11-26-17(10-16(15)23)19(27-13(3)22)14-7-5-4-6-8-14/h4-8,10-12,19H,9H2,1-3H3,(H,21,24,25)/t19-/m1/s1
InChI Key VDFNZTMTSRBUGD-LJQANCHMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H21NO6
Molecular Weight 371.40 g/mol
Exact Mass 371.13688739 g/mol
Topological Polar Surface Area (TPSA) 98.80 Ų
XlogP 2.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate

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 98.83% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.79% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 94.03% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.81% 95.56%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 91.65% 87.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.43% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.89% 94.45%
CHEMBL2535 P11166 Glucose transporter 88.77% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.79% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.56% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.72% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.78% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.77% 96.00%
CHEMBL1255126 O15151 Protein Mdm4 82.55% 90.20%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.12% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.95% 93.56%

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 162890550
LOTUS LTS0151136
wikiData Q105284127