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Brasiliquinone B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 59a08114-be78-4ff8-8a70-51602f515d90
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (3S)-3-ethyl-6,8-dihydroxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H16O5/c1-2-9-6-10-8-14(23)17-18(15(10)13(22)7-9)19(24)11-4-3-5-12(21)16(11)20(17)25/h3-5,8-9,21,23H,2,6-7H2,1H3/t9-/m0/s1
InChI Key YXEPHAVILJDRHK-VIFPVBQESA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C20H16O5
Molecular Weight 336.30 g/mol
Exact Mass 336.09977361 g/mol
Topological Polar Surface Area (TPSA) 91.70 Ų
XlogP 3.80

Synonyms

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(3S)-3-ethyl-6,8-dihydroxy-3,4-dihydrotetraphene-1,7,12(2H)-trione
CHEBI:65517
Q27133965
(3S)-3-ethyl-6,8-dihydroxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione

2D Structure

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2D Structure of Brasiliquinone B

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
CHEMBL2581 P07339 Cathepsin D 99.10% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.31% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.86% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.64% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.26% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.38% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 88.21% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.95% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.98% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 85.00% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.39% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.32% 85.14%
CHEMBL261 P00915 Carbonic anhydrase I 84.31% 96.76%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.98% 93.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.86% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.87% 100.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.16% 96.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.04% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.85% 96.95%
CHEMBL217 P14416 Dopamine D2 receptor 80.56% 95.62%

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.
There are no matching plants.

Cross-Links

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PubChem 9884187
LOTUS LTS0233978
wikiData Q27133965