2,5-dihydroxy-3-(1H-indol-3-ylmethyl)-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione

Details

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Internal ID 86ce94ae-951d-4abb-b32a-ee725c11c3ec
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name 2,5-dihydroxy-3-(1H-indol-3-ylmethyl)-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione
SMILES (Canonical) CC(=CCC1=C(C2=CC=CC=C2N1)CC3=C(C(=O)C(=C(C3=O)O)CC4=CNC5=CC=CC=C54)O)C
SMILES (Isomeric) CC(=CCC1=C(C2=CC=CC=C2N1)CC3=C(C(=O)C(=C(C3=O)O)CC4=CNC5=CC=CC=C54)O)C
InChI InChI=1S/C29H26N2O4/c1-16(2)11-12-25-20(19-8-4-6-10-24(19)31-25)14-22-28(34)26(32)21(27(33)29(22)35)13-17-15-30-23-9-5-3-7-18(17)23/h3-11,15,30-32,35H,12-14H2,1-2H3
InChI Key KZQUENLYFYGBLD-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H26N2O4
Molecular Weight 466.50 g/mol
Exact Mass 466.18925731 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 5.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,5-dihydroxy-3-(1H-indol-3-ylmethyl)-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione

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 98.97% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.53% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.08% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.38% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 94.73% 98.59%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.64% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.52% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 91.88% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.48% 88.56%
CHEMBL3401 O75469 Pregnane X receptor 90.67% 94.73%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.57% 91.71%
CHEMBL1829 O15379 Histone deacetylase 3 86.38% 95.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.07% 93.99%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.75% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.51% 89.00%
CHEMBL2535 P11166 Glucose transporter 83.10% 98.75%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.71% 83.10%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.65% 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 10671893
LOTUS LTS0239621
wikiData Q104170735