Aniduquinolone A

Details

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Internal ID e474beb8-3e94-4b6a-91cf-1c3fe5affff2
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines
IUPAC Name (3S,4S)-4,5-dihydroxy-3-methoxy-6-[(E)-2-[(2R,5R)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]ethenyl]-4-phenyl-1,3-dihydroquinolin-2-one
SMILES (Canonical) CC(=C)C1CCC(O1)(C)C=CC2=C(C3=C(C=C2)NC(=O)C(C3(C4=CC=CC=C4)O)OC)O
SMILES (Isomeric) CC(=C)[C@H]1CC[C@](O1)(C)/C=C/C2=C(C3=C(C=C2)NC(=O)[C@H]([C@@]3(C4=CC=CC=C4)O)OC)O
InChI InChI=1S/C26H29NO5/c1-16(2)20-13-15-25(3,32-20)14-12-17-10-11-19-21(22(17)28)26(30,18-8-6-5-7-9-18)23(31-4)24(29)27-19/h5-12,14,20,23,28,30H,1,13,15H2,2-4H3,(H,27,29)/b14-12+/t20-,23-,25+,26+/m1/s1
InChI Key MXZQODLZZPOLIG-PECOPZJOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H29NO5
Molecular Weight 435.50 g/mol
Exact Mass 435.20457303 g/mol
Topological Polar Surface Area (TPSA) 88.00 Ų
XlogP 3.40

Synonyms

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CHEMBL2431780

2D Structure

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2D Structure of Aniduquinolone A

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 99.75% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 97.99% 94.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.60% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.11% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.99% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 95.28% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.10% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 93.23% 94.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.97% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.58% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.99% 98.95%
CHEMBL233 P35372 Mu opioid receptor 88.37% 97.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.19% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.36% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.12% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.75% 99.23%
CHEMBL5028 O14672 ADAM10 82.39% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.02% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 72703460
LOTUS LTS0105302
wikiData Q77497462