Quinoline, 2-[2-(1,3-benzodioxol-5-yl)ethyl]-

Details

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Internal ID a215ebfb-50bb-4630-b77a-e8111cde92a1
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives
IUPAC Name 2-[2-(1,3-benzodioxol-5-yl)ethyl]quinoline
SMILES (Canonical) C1OC2=C(O1)C=C(C=C2)CCC3=NC4=CC=CC=C4C=C3
SMILES (Isomeric) C1OC2=C(O1)C=C(C=C2)CCC3=NC4=CC=CC=C4C=C3
InChI InChI=1S/C18H15NO2/c1-2-4-16-14(3-1)7-9-15(19-16)8-5-13-6-10-17-18(11-13)21-12-20-17/h1-4,6-7,9-11H,5,8,12H2
InChI Key ZDRLPWFUZOCXJT-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H15NO2
Molecular Weight 277.30 g/mol
Exact Mass 277.110278721 g/mol
Topological Polar Surface Area (TPSA) 31.40 Ų
XlogP 4.30

Synonyms

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Quinoline, 2-[2-(1,3-benzodioxol-5-yl)ethyl]-
SCHEMBL951425
CHEMBL174146
DTXSID90435423
ZDRLPWFUZOCXJT-UHFFFAOYSA-N
2-(3,4-Methylenedioxyphenylethyl)Quinoleine

2D Structure

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2D Structure of Quinoline, 2-[2-(1,3-benzodioxol-5-yl)ethyl]-

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
CHEMBL240 Q12809 HERG 98.49% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.77% 91.11%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 93.65% 89.44%
CHEMBL2039 P27338 Monoamine oxidase B 93.58% 92.51%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.02% 86.33%
CHEMBL5805 Q9NR97 Toll-like receptor 8 92.77% 96.25%
CHEMBL2581 P07339 Cathepsin D 91.88% 98.95%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 89.26% 85.49%
CHEMBL3401 O75469 Pregnane X receptor 88.60% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.59% 96.77%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 87.75% 80.96%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.56% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.39% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.24% 92.62%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.67% 96.39%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 84.39% 91.43%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.02% 95.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.09% 89.67%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.86% 93.40%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.58% 93.81%

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.
Angostura bracteata
Angostura longiflora
Angostura trifoliata

Cross-Links

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PubChem 10084876
LOTUS LTS0189740
wikiData Q82250348