(4R)-4-ethenyl-4,10-dimethyl-3H-pyrano[3,2-c]chromene-2,5-dione

Details

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Internal ID 893f9cca-5413-4471-a401-e9cf6667d149
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins
IUPAC Name (4R)-4-ethenyl-4,10-dimethyl-3H-pyrano[3,2-c]chromene-2,5-dione
SMILES (Canonical) CC1=C2C(=CC=C1)OC(=O)C3=C2OC(=O)CC3(C)C=C
SMILES (Isomeric) CC1=C2C(=CC=C1)OC(=O)C3=C2OC(=O)C[C@]3(C)C=C
InChI InChI=1S/C16H14O4/c1-4-16(3)8-11(17)20-14-12-9(2)6-5-7-10(12)19-15(18)13(14)16/h4-7H,1,8H2,2-3H3/t16-/m0/s1
InChI Key STHALEIBWOLUNC-INIZCTEOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H14O4
Molecular Weight 270.28 g/mol
Exact Mass 270.08920892 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 2.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R)-4-ethenyl-4,10-dimethyl-3H-pyrano[3,2-c]chromene-2,5-dione

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 96.69% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.77% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.05% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 90.26% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.11% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.17% 89.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.60% 85.30%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.30% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.74% 94.45%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.94% 93.65%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.73% 90.24%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.53% 96.25%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.66% 96.39%
CHEMBL4530 P00488 Coagulation factor XIII 80.83% 96.00%

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.
Ethulia conyzoides

Cross-Links

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PubChem 162939230
LOTUS LTS0096101
wikiData Q105260258