1-[(2R,3S)-5-hydroxy-3-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-yl]ethanone

Details

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Internal ID 7b6fb855-53f1-4755-9b2e-201da6b19caf
Taxonomy Benzenoids > Benzene and substituted derivatives > Acetophenones
IUPAC Name 1-[(2R,3S)-5-hydroxy-3-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-yl]ethanone
SMILES (Canonical) CC(=C)C1C(C2=CC(=C(C=C2O1)C(=O)C)O)OC
SMILES (Isomeric) CC(=C)[C@@H]1[C@H](C2=CC(=C(C=C2O1)C(=O)C)O)OC
InChI InChI=1S/C14H16O4/c1-7(2)13-14(17-4)10-5-11(16)9(8(3)15)6-12(10)18-13/h5-6,13-14,16H,1H2,2-4H3/t13-,14+/m1/s1
InChI Key AQYMPYYJWAIFLS-KGLIPLIRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C14H16O4
Molecular Weight 248.27 g/mol
Exact Mass 248.10485899 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 2.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(2R,3S)-5-hydroxy-3-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-yl]ethanone

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 98.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.05% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.89% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 88.47% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 86.37% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.66% 99.17%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.71% 94.80%
CHEMBL2581 P07339 Cathepsin D 80.65% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.00% 94.45%

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.
Acritopappus teixeirae
Microglossa pyrifolia

Cross-Links

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PubChem 162890298
LOTUS LTS0125993
wikiData Q104917165