(R)-pyrenocine B

Details

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Internal ID 9d73eb63-8c0b-46c5-a1a0-580dc7d0f6df
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
IUPAC Name 5-[(3R)-3-hydroxybutanoyl]-4-methoxy-6-methylpyran-2-one
SMILES (Canonical) CC1=C(C(=CC(=O)O1)OC)C(=O)CC(C)O
SMILES (Isomeric) CC1=C(C(=CC(=O)O1)OC)C(=O)C[C@@H](C)O
InChI InChI=1S/C11H14O5/c1-6(12)4-8(13)11-7(2)16-10(14)5-9(11)15-3/h5-6,12H,4H2,1-3H3/t6-/m1/s1
InChI Key NXDGLHJHHJJTSZ-ZCFIWIBFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C11H14O5
Molecular Weight 226.23 g/mol
Exact Mass 226.08412354 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP -0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (R)-pyrenocine B

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.25% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.08% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.74% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.04% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.30% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.83% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.39% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 87.13% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.11% 94.00%
CHEMBL4208 P20618 Proteasome component C5 86.81% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.57% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.42% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.05% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.78% 95.50%
CHEMBL2535 P11166 Glucose transporter 83.51% 98.75%
CHEMBL1255126 O15151 Protein Mdm4 81.15% 90.20%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.78% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 80.58% 83.82%

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 156581866
LOTUS LTS0253884
wikiData Q105187108