19-[(1R)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

Details

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Internal ID 58255442-ca4b-4670-962d-539ee0325c95
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name 19-[(1R)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
SMILES (Canonical) CC(C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)O
SMILES (Isomeric) C[C@H](C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)O
InChI InChI=1S/C20H17N3O2/c1-11(24)15-9-21-10-16-14(15)8-18-19-13(6-7-23(18)20(16)25)12-4-2-3-5-17(12)22-19/h2-5,8-11,22,24H,6-7H2,1H3/t11-/m1/s1
InChI Key NDHJXXLIRWAMEN-LLVKDONJSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C20H17N3O2
Molecular Weight 331.40 g/mol
Exact Mass 331.132076794 g/mol
Topological Polar Surface Area (TPSA) 69.20 Ų
XlogP 1.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 19-[(1R)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

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 99.54% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.19% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.35% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.75% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.58% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 93.49% 98.59%
CHEMBL2535 P11166 Glucose transporter 93.30% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.71% 91.11%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.59% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.71% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.78% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.05% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.93% 89.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.43% 95.56%
CHEMBL1781 P11387 DNA topoisomerase I 86.36% 97.00%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 86.06% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.88% 93.99%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.75% 93.65%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.25% 94.00%
CHEMBL4302 P08183 P-glycoprotein 1 81.56% 92.98%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 81.25% 85.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.45% 90.71%

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.
Nauclea officinalis
Strychnos angustiflora

Cross-Links

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PubChem 154496150
LOTUS LTS0204801
wikiData Q105177548