(R)-3-Acetyl-7-hydroxy-5-methoxy-3,4-dimethylisobenzofuran-1(3H)-one

Details

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Internal ID 01ba8b76-44ac-4a68-9c8d-23c605618ea8
Taxonomy Organoheterocyclic compounds > Benzofurans > Benzofuranones
IUPAC Name (3R)-3-acetyl-7-hydroxy-5-methoxy-3,4-dimethyl-2-benzofuran-1-one
SMILES (Canonical) CC1=C(C=C(C2=C1C(OC2=O)(C)C(=O)C)O)OC
SMILES (Isomeric) CC1=C(C=C(C2=C1[C@](OC2=O)(C)C(=O)C)O)OC
InChI InChI=1S/C13H14O5/c1-6-9(17-4)5-8(15)10-11(6)13(3,7(2)14)18-12(10)16/h5,15H,1-4H3/t13-/m0/s1
InChI Key MSFOCQWGXBBMOV-ZDUSSCGKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C13H14O5
Molecular Weight 250.25 g/mol
Exact Mass 250.08412354 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 2.00

Synonyms

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CHEMBL1765569
Q27136246
(R)-3-Acetyl-7-hydroxy-5-methoxy-3,4-dimethylisobenzofuran-1(3H)-one

2D Structure

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2D Structure of (R)-3-Acetyl-7-hydroxy-5-methoxy-3,4-dimethylisobenzofuran-1(3H)-one

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 98.11% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.39% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.36% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.58% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.16% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.10% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.71% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.38% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.31% 99.23%
CHEMBL2535 P11166 Glucose transporter 88.11% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.09% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.43% 91.07%
CHEMBL4208 P20618 Proteasome component C5 85.35% 90.00%
CHEMBL1255126 O15151 Protein Mdm4 84.81% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.79% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.04% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 83.42% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 82.28% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.52% 99.17%

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 54587169
LOTUS LTS0100711
wikiData Q27136246