(2S)-5,7,8-trihydroxy-2-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-2,3-dihydrochromen-4-one

Details

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Internal ID 8e450fbf-8f05-4675-ad45-adb076c5c76b
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans > 3-prenylated flavanones
IUPAC Name (2S)-5,7,8-trihydroxy-2-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-2,3-dihydrochromen-4-one
SMILES (Canonical) CC(=C)CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O
SMILES (Isomeric) CC(=C)CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O
InChI InChI=1S/C20H20O6/c1-10(2)3-4-11-7-12(5-6-13(11)21)17-9-15(23)18-14(22)8-16(24)19(25)20(18)26-17/h5-8,17,21-22,24-25H,1,3-4,9H2,2H3/t17-/m0/s1
InChI Key YVBUWVMMORNHHZ-KRWDZBQOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H20O6
Molecular Weight 356.40 g/mol
Exact Mass 356.12598835 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 4.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-5,7,8-trihydroxy-2-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.81% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.64% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.89% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.42% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.96% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.27% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.35% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.09% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.91% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.30% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 84.91% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.19% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.88% 85.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.44% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.41% 94.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.74% 96.37%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.45% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.38% 99.17%

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.
Azadirachta indica

Cross-Links

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PubChem 163017755
LOTUS LTS0141639
wikiData Q105365163