(R)-3-demethylpurpurester A

Details

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Internal ID 22ccd3fc-7aae-407f-b5bc-1651c3858ffd
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
IUPAC Name (3R)-3,5,6-trihydroxy-7-methyl-3-propyl-2-benzofuran-1-one
SMILES (Canonical) CCCC1(C2=CC(=C(C(=C2C(=O)O1)C)O)O)O
SMILES (Isomeric) CCC[C@@]1(C2=CC(=C(C(=C2C(=O)O1)C)O)O)O
InChI InChI=1S/C12H14O5/c1-3-4-12(16)7-5-8(13)10(14)6(2)9(7)11(15)17-12/h5,13-14,16H,3-4H2,1-2H3/t12-/m1/s1
InChI Key XKLHVAGRLHIBDJ-GFCCVEGCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H14O5
Molecular Weight 238.24 g/mol
Exact Mass 238.08412354 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 1.50

Synonyms

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(R)-3,5,6-Trihydroxy-7-methyl-3-propylisobenzofuran-1(3H)-one
1942847-02-0

2D Structure

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2D Structure of (R)-3-demethylpurpurester A

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 98.53% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.68% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.34% 95.56%
CHEMBL4208 P20618 Proteasome component C5 91.01% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 88.25% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.18% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.13% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.92% 89.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.74% 80.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.27% 94.45%
CHEMBL4581 P52732 Kinesin-like protein 1 80.04% 93.18%

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 139586433
LOTUS LTS0155186
wikiData Q77506448