2-[(2S)-10-methoxy-7-oxo-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-2-yl]prop-2-enal

Details

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Internal ID a14795ab-f461-413f-a785-13a55d7654de
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > p-Dioxolo[2,3-g]coumarins
IUPAC Name 2-[(2S)-10-methoxy-7-oxo-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-2-yl]prop-2-enal
SMILES (Canonical) COC1=C2C=CC(=O)OC2=CC3=C1OC(CO3)C(=C)C=O
SMILES (Isomeric) COC1=C2C=CC(=O)OC2=CC3=C1O[C@H](CO3)C(=C)C=O
InChI InChI=1S/C15H12O6/c1-8(6-16)12-7-19-11-5-10-9(3-4-13(17)20-10)14(18-2)15(11)21-12/h3-6,12H,1,7H2,2H3/t12-/m1/s1
InChI Key JKYPEIHTDAIVHR-GFCCVEGCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H12O6
Molecular Weight 288.25 g/mol
Exact Mass 288.06338810 g/mol
Topological Polar Surface Area (TPSA) 71.10 Ų
XlogP 1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(2S)-10-methoxy-7-oxo-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-2-yl]prop-2-enal

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
CHEMBL4040 P28482 MAP kinase ERK2 98.99% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.54% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.74% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.63% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.44% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.31% 94.80%
CHEMBL2581 P07339 Cathepsin D 86.12% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.07% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.30% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.86% 92.62%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 83.71% 94.03%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.81% 80.96%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.62% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 80.77% 94.73%

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.
Ozothamnus stirlingii

Cross-Links

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PubChem 163083763
LOTUS LTS0223565
wikiData Q105130578