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

Details

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Internal ID 1b107681-b9d8-4254-a181-64734fe02b4b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name (6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-[2-(hydroxymethyl)but-2-enoyloxymethyl]but-2-enoate
SMILES (Canonical) CC=C(CO)C(=O)OCC(=CCO)C(=O)OC1CC(=C2C(C3C1C(=C)C(=O)O3)C(=CC2=O)C)C
SMILES (Isomeric) CC=C(CO)C(=O)OCC(=CCO)C(=O)OC1CC(=C2C(C3C1C(=C)C(=O)O3)C(=CC2=O)C)C
InChI InChI=1S/C25H28O9/c1-5-15(10-27)24(30)32-11-16(6-7-26)25(31)33-18-9-13(3)19-17(28)8-12(2)20(19)22-21(18)14(4)23(29)34-22/h5-6,8,18,20-22,26-27H,4,7,9-11H2,1-3H3
InChI Key GQQDFTVCJHNGTN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H28O9
Molecular Weight 472.50 g/mol
Exact Mass 472.17333247 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-[2-(hydroxymethyl)but-2-enoyloxymethyl]but-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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.73% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.23% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.18% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 91.21% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 91.12% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.69% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.43% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.73% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.35% 95.89%
CHEMBL2581 P07339 Cathepsin D 82.18% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.64% 94.80%
CHEMBL5028 O14672 ADAM10 80.74% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.38% 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.
Asteriscus graveolens
Hymenopappus scabiosaeus

Cross-Links

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PubChem 162928020
LOTUS LTS0084919
wikiData Q105196452