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Ervayunine

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 1b202ae3-91bf-4c80-954d-cbfd828e9e92
Taxonomy Alkaloids and derivatives > Quebrachamine alkaloids
IUPAC Name 15-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H24N2O/c1-2-19-9-7-16-14(13-5-3-4-6-15(13)20-16)8-10-21(12-19)11-17-18(19)22-17/h3-6,17-18,20H,2,7-12H2,1H3
InChI Key OGDFTQDRHAGLTB-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C19H24N2O
Molecular Weight 296.40 g/mol
Exact Mass 296.188863393 g/mol
Topological Polar Surface Area (TPSA) 31.60 Ų
XlogP 3.30

Synonyms

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120202-64-4
(-)-Ervayunine
15-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene
DTXSID20923267
13-ethyl-1a,4,5,10,11,12,13,13a-octahydro-2H-3,13-methanooxireno[9,10]azacycloundecino[5,4-b]indole
2H-3,13-Methanooxireno(9,10)azacycloundecino(5,4-b)indole, 13-ethyl-1a,4,5,10,11,12,13,13a-octahydro-, (1aS,13R,13aR)-
2H-3,13-Methanooxireno(9,10)azacycloundecino(5,4-b)indole, 13-ethyl-1a,4,5,10,11,12,13,13a-octahydro-, (1aS-(1aR*,13S*,13aS*))-

2D Structure

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2D Structure of Ervayunine

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.11% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.14% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.20% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.55% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.43% 93.99%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.92% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.21% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 90.97% 98.59%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.71% 94.66%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.40% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.94% 93.40%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.22% 90.08%
CHEMBL1914 P06276 Butyrylcholinesterase 86.20% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.04% 89.00%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 84.53% 95.48%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.43% 97.50%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 84.23% 96.42%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.45% 94.08%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.44% 91.71%
CHEMBL5028 O14672 ADAM10 80.83% 97.50%

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.
Tabernaemontana corymbosa
Tabernaemontana divaricata

Cross-Links

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PubChem 149353
LOTUS LTS0077423
wikiData Q82897267