Dichotomine E

Details

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Internal ID 9dec97c9-42bd-47de-bb7c-78772537c0c6
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name 1-oxo-2,9-dihydropyrido[3,4-b]indole-3-carboxylic acid
SMILES (Canonical) C1=CC=C2C(=C1)C3=C(N2)C(=O)NC(=C3)C(=O)O
SMILES (Isomeric) C1=CC=C2C(=C1)C3=C(N2)C(=O)NC(=C3)C(=O)O
InChI InChI=1S/C12H8N2O3/c15-11-10-7(5-9(14-11)12(16)17)6-3-1-2-4-8(6)13-10/h1-5,13H,(H,14,15)(H,16,17)
InChI Key BQURACGVTWIJNT-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C12H8N2O3
Molecular Weight 228.20 g/mol
Exact Mass 228.05349212 g/mol
Topological Polar Surface Area (TPSA) 82.20 Ų
XlogP 1.50

Synonyms

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CHEBI:70223
Q27138563

2D Structure

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2D Structure of Dichotomine E

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 94.62% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.24% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.22% 94.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.44% 94.45%
CHEMBL2581 P07339 Cathepsin D 87.57% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.08% 99.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.61% 91.71%
CHEMBL1781 P11387 DNA topoisomerase I 83.64% 97.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.81% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.58% 93.03%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.33% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 81.73% 98.59%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.57% 94.08%
CHEMBL1951 P21397 Monoamine oxidase A 80.60% 91.49%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.12% 94.23%

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.
Stellaria dichotoma

Cross-Links

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PubChem 50906724
LOTUS LTS0058726
wikiData Q27138563