(4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate

Details

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Internal ID 113ff6fd-b412-4738-8953-72a9f524e21e
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name (4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(C2C(C3C(=CC(=O)C3=C1C)C)OC(=O)C2=C)O
SMILES (Isomeric) CC=C(C)C(=O)OC1C(C2C(C3C(=CC(=O)C3=C1C)C)OC(=O)C2=C)O
InChI InChI=1S/C20H22O6/c1-6-8(2)19(23)25-17-10(4)14-12(21)7-9(3)13(14)18-15(16(17)22)11(5)20(24)26-18/h6-7,13,15-18,22H,5H2,1-4H3
InChI Key PHMGTWLYHMQYHV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H22O6
Molecular Weight 358.40 g/mol
Exact Mass 358.14163842 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 1.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate

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 93.26% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.88% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.40% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.27% 89.00%
CHEMBL2581 P07339 Cathepsin D 87.18% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 86.42% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.64% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.43% 99.23%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.31% 85.94%
CHEMBL3401 O75469 Pregnane X receptor 84.73% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.20% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.11% 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.
Blainvillea acmella

Cross-Links

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PubChem 85503073
LOTUS LTS0002364
wikiData Q105209087