Quinadoline B

Details

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Internal ID f0b0ec3b-bb98-412f-be9c-944de5566684
Taxonomy Organoheterocyclic compounds > Pyridopyrimidines
IUPAC Name (1'S,8S,9R,12'S,14S)-spiro[1,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-3',14',15-trione
SMILES (Canonical) C1CC2C(=O)N3C(N2C1)C4(CC5C(=O)NC4C6=NC7=CC=CC=C7C(=O)N56)C8=CC=CC=C83
SMILES (Isomeric) C1C[C@H]2C(=O)N3[C@@H](N2C1)[C@@]4(C[C@H]5C(=O)N[C@@H]4C6=NC7=CC=CC=C7C(=O)N56)C8=CC=CC=C83
InChI InChI=1S/C25H21N5O3/c31-21-18-12-25(19(27-21)20-26-15-8-3-1-6-13(15)22(32)29(18)20)14-7-2-4-9-16(14)30-23(33)17-10-5-11-28(17)24(25)30/h1-4,6-9,17-19,24H,5,10-12H2,(H,27,31)/t17-,18-,19+,24+,25-/m0/s1
InChI Key GACSRZKCZGCRJX-DMTGPLMPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H21N5O3
Molecular Weight 439.50 g/mol
Exact Mass 439.16443955 g/mol
Topological Polar Surface Area (TPSA) 85.30 Ų
XlogP 1.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Quinadoline 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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.13% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.26% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.21% 94.62%
CHEMBL217 P14416 Dopamine D2 receptor 95.18% 95.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.62% 99.23%
CHEMBL2581 P07339 Cathepsin D 94.26% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.73% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.64% 97.64%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 90.94% 92.67%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 89.80% 96.39%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.88% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.07% 86.33%
CHEMBL3384 Q16512 Protein kinase N1 86.75% 80.71%
CHEMBL204 P00734 Thrombin 86.74% 96.01%
CHEMBL4302 P08183 P-glycoprotein 1 86.48% 92.98%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 84.95% 90.71%
CHEMBL3524 P56524 Histone deacetylase 4 84.06% 92.97%
CHEMBL5805 Q9NR97 Toll-like receptor 8 83.48% 96.25%
CHEMBL1937 Q92769 Histone deacetylase 2 83.37% 94.75%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 83.31% 91.43%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.69% 91.11%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 82.57% 87.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.56% 93.04%
CHEMBL228 P31645 Serotonin transporter 82.45% 95.51%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.35% 95.89%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.63% 95.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.79% 98.33%

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 72547182
LOTUS LTS0150650
wikiData Q105005307