(R)-Methysticin

Details

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Internal ID d7780601-4622-457c-b9f1-edf294cab965
Taxonomy Phenylpropanoids and polyketides > Kavalactones
IUPAC Name 2-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one
SMILES (Canonical) COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3
SMILES (Isomeric) COC1=CC(=O)OC(C1)/C=C\C2=CC3=C(C=C2)OCO3
InChI InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2-
InChI Key GTEXBOVBADJOQH-RQOWECAXSA-N
Popularity 34 references in papers

Physical and Chemical Properties

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Molecular Formula C15H14O5
Molecular Weight 274.27 g/mol
Exact Mass 274.08412354 g/mol
Topological Polar Surface Area (TPSA) 54.00 Ų
XlogP 2.40

Synonyms

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Methysticin
SCHEMBL15678379
CHEBI:174607
2-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one

2D Structure

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2D Structure of (R)-Methysticin

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 98.01% 91.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 97.74% 94.80%
CHEMBL2039 P27338 Monoamine oxidase B 97.61% 92.51%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 95.54% 85.30%
CHEMBL1951 P21397 Monoamine oxidase A 95.08% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.87% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.81% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.51% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.52% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.49% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.55% 94.45%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 90.03% 80.96%
CHEMBL2581 P07339 Cathepsin D 88.71% 98.95%
CHEMBL240 Q12809 HERG 87.75% 89.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.37% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.71% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.29% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.17% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.44% 92.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.93% 93.40%

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.
Piper methysticum

Cross-Links

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PubChem 90125683
LOTUS LTS0130097
wikiData Q104253442