rac-acetylcoradiaquinol I

Details

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Internal ID d77e7c17-eeb0-4803-9960-101fe6a86a9a
Taxonomy Benzenoids > Anthracenes
IUPAC Name (4-acetyloxy-5,8a-dimethyl-6,10-dioxo-8,9-dihydro-7H-anthracen-1-yl) acetate
SMILES (Canonical) CC1=C2C(=O)C3=C(C=CC(=C3CC2(CCC1=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC1=C2C(=O)C3=C(C=CC(=C3CC2(CCC1=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C20H20O6/c1-10-14(23)7-8-20(4)9-13-15(25-11(2)21)5-6-16(26-12(3)22)17(13)19(24)18(10)20/h5-6H,7-9H2,1-4H3
InChI Key ROMNSZXJDGCIMH-UHFFFAOYSA-N
Popularity 1 reference 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) 86.70 Ų
XlogP 2.30

Synonyms

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CHEMBL255869

2D Structure

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2D Structure of rac-acetylcoradiaquinol I

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 94.84% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.65% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.63% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.23% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.59% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.56% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.25% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.96% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.30% 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.
Cordia fragrantissima

Cross-Links

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PubChem 24770031
LOTUS LTS0243889
wikiData Q105242320