1-[4,6-Dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one

Details

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Internal ID 6159de4f-f4e8-4330-aab1-beab06c47a20
Taxonomy Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones
IUPAC Name 1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one
SMILES (Canonical) CC(=CCC1=C(C(=C2C(=C1O)CC(O2)C(C)(C)O)C(=O)CCC3=CC=C(C=C3)OC)O)C
SMILES (Isomeric) CC(=CCC1=C(C(=C2C(=C1O)CC(O2)C(C)(C)O)C(=O)CCC3=CC=C(C=C3)OC)O)C
InChI InChI=1S/C26H32O6/c1-15(2)6-12-18-23(28)19-14-21(26(3,4)30)32-25(19)22(24(18)29)20(27)13-9-16-7-10-17(31-5)11-8-16/h6-8,10-11,21,28-30H,9,12-14H2,1-5H3
InChI Key RGJKZMFTSNVWKJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H32O6
Molecular Weight 440.50 g/mol
Exact Mass 440.21988874 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 5.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[4,6-Dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-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 99.36% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.93% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.00% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.56% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 91.94% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.44% 97.25%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.32% 86.92%
CHEMBL2581 P07339 Cathepsin D 91.20% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.51% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.21% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.71% 92.62%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.60% 89.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.51% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.48% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.47% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.66% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.63% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.22% 96.00%
CHEMBL5957 P21589 5'-nucleotidase 80.68% 97.78%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.10% 94.00%

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.
Flemingia macrophylla

Cross-Links

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PubChem 162883991
LOTUS LTS0052898
wikiData Q105235901