(1S,16R)-1-ethyl-15-oxa-5,18-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraene-14,17-dione

Details

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Internal ID 93878a1a-2317-4869-86fc-0e50ce573748
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name (1S,16R)-1-ethyl-15-oxa-5,18-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraene-14,17-dione
SMILES (Canonical) CCC12CCC3=C(CC(=O)OC(C1)C(=O)NC2)C4=CC=CC=C4N3
SMILES (Isomeric) CC[C@]12CCC3=C(CC(=O)O[C@H](C1)C(=O)NC2)C4=CC=CC=C4N3
InChI InChI=1S/C19H22N2O3/c1-2-19-8-7-15-13(12-5-3-4-6-14(12)21-15)9-17(22)24-16(10-19)18(23)20-11-19/h3-6,16,21H,2,7-11H2,1H3,(H,20,23)/t16-,19+/m1/s1
InChI Key YUPRHHFLOLUPFG-APWZRJJASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H22N2O3
Molecular Weight 326.40 g/mol
Exact Mass 326.16304257 g/mol
Topological Polar Surface Area (TPSA) 71.20 Ų
XlogP 2.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,16R)-1-ethyl-15-oxa-5,18-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraene-14,17-dione

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 98.67% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.58% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 96.70% 98.59%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.07% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.96% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.49% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.68% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.75% 99.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.60% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.45% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.28% 94.45%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.23% 92.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.95% 90.08%
CHEMBL2535 P11166 Glucose transporter 85.09% 98.75%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 84.46% 85.00%
CHEMBL1951 P21397 Monoamine oxidase A 83.69% 91.49%
CHEMBL202 P00374 Dihydrofolate reductase 83.50% 89.92%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.34% 92.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.04% 94.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.27% 96.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.78% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 80.32% 90.17%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.03% 94.80%

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.
Aspidosperma quebracho-blanco
Linum usitatissimum

Cross-Links

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PubChem 134830560
LOTUS LTS0188003
wikiData Q105278173