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Isopropylchaetominine

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 a1bbe6a4-e2ef-4b7b-8ab4-3ad4e3f42381
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Pyridoindolones
IUPAC Name (1S,10S,13R,15S)-1-hydroxy-10-(2-methylpropyl)-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione
SMILES (Canonical) CC(C)CC1C(=O)N2C3N1C(=O)C(CC3(C4=CC=CC=C42)O)N5C=NC6=CC=CC=C6C5=O
SMILES (Isomeric) CC(C)C[C@H]1C(=O)N2[C@@H]3N1C(=O)[C@@H](C[C@@]3(C4=CC=CC=C42)O)N5C=NC6=CC=CC=C6C5=O
InChI InChI=1S/C25H24N4O4/c1-14(2)11-19-22(31)28-18-10-6-4-8-16(18)25(33)12-20(23(32)29(19)24(25)28)27-13-26-17-9-5-3-7-15(17)21(27)30/h3-10,13-14,19-20,24,33H,11-12H2,1-2H3/t19-,20+,24+,25-/m0/s1
InChI Key JRWGMVQNKKWNRY-QDPPLXMDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H24N4O4
Molecular Weight 444.50 g/mol
Exact Mass 444.17975526 g/mol
Topological Polar Surface Area (TPSA) 93.50 Ų
XlogP 2.10

Synonyms

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(1S,10S,13R,15S)-1-hydroxy-10-(2-methylpropyl)-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione
(1S,10S,13R,15S)-1-hydroxy-10-(2-methylpropyl)-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo(6.6.1.02,7.011,15)pentadeca-2,4,6-triene-9,12-dione
RefChem:149852
CHEBI:218213

2D Structure

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2D Structure of Isopropylchaetominine

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 98.19% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.83% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.51% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.89% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 94.71% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.92% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.04% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.87% 86.33%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 87.26% 98.46%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.38% 99.23%
CHEMBL4208 P20618 Proteasome component C5 85.72% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.17% 94.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.77% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.31% 94.45%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.83% 94.62%

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 98789244
LOTUS LTS0075965
wikiData Q105134137