(2S)-5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-2,3-dihydrochromen-4-one

Details

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Internal ID e0a8913e-2ff8-4323-ae88-2d33dcdfa4f4
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name (2S)-5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-2,3-dihydrochromen-4-one
SMILES (Canonical) COC1=C(C(=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC
SMILES (Isomeric) COC1=C(C(=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC
InChI InChI=1S/C20H22O7/c1-22-11-8-16(24-3)18-13(21)10-15(27-17(18)9-11)12-6-7-14(23-2)20(26-5)19(12)25-4/h6-9,15H,10H2,1-5H3/t15-/m0/s1
InChI Key HZWSAUOBLMSNPL-HNNXBMFYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H22O7
Molecular Weight 374.40 g/mol
Exact Mass 374.13655304 g/mol
Topological Polar Surface Area (TPSA) 72.40 Ų
XlogP 2.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-2,3-dihydrochromen-4-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.67% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.40% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.74% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.43% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.29% 86.33%
CHEMBL2535 P11166 Glucose transporter 88.88% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.34% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.12% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 87.63% 83.82%
CHEMBL2581 P07339 Cathepsin D 86.45% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.27% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.20% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.18% 97.09%
CHEMBL1907 P15144 Aminopeptidase N 83.79% 93.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.45% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.29% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.37% 99.17%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 82.03% 94.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.71% 92.62%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 81.56% 96.86%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.48% 100.00%

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.
Andrographis affinis

Cross-Links

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PubChem 637184
LOTUS LTS0131660
wikiData Q105035927