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Dichotomocej D

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 667ff47c-3217-434c-9200-8a3d2beb70e6
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives > Indole-3-acetic acid derivatives
IUPAC Name [(2S)-4-methyl-2-[[(2Z,4E)-2-methylhexa-2,4-dienoyl]amino]pentyl] 2-(1H-indol-3-yl)acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H30N2O3/c1-5-6-9-17(4)23(27)25-19(12-16(2)3)15-28-22(26)13-18-14-24-21-11-8-7-10-20(18)21/h5-11,14,16,19,24H,12-13,15H2,1-4H3,(H,25,27)/b6-5+,17-9-/t19-/m0/s1
InChI Key XAFLMOKLZWDATP-XQMNPTEPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H30N2O3
Molecular Weight 382.50 g/mol
Exact Mass 382.22564282 g/mol
Topological Polar Surface Area (TPSA) 71.20 Ų
XlogP 4.70

Synonyms

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[(2S)-4-methyl-2-[[(2Z,4E)-2-methylhexa-2,4-dienoyl]amino]pentyl] 2-(1H-indol-3-yl)acetate
((2S)-4-methyl-2-(((2Z,4E)-2-methylhexa-2,4-dienoyl)amino)pentyl) 2-(1H-indol-3-yl)acetate
(2Z,4E)-N-((2S)-1-((2-(1H-indol-3-yl)acetyl)oxy)-4-methylpentan-2-yl)-2-methylhexa-2,4-dienimidate
(2Z,4E)-N-[(2S)-1-{[2-(1H-indol-3-yl)acetyl]oxy}-4-methylpentan-2-yl]-2-methylhexa-2,4-dienimidate
RefChem:133136
CHEBI:213030

2D Structure

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2D Structure of Dichotomocej D

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 99.44% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.73% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.29% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.68% 96.09%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 93.72% 83.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.33% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.46% 94.73%
CHEMBL1829 O15379 Histone deacetylase 3 86.91% 95.00%
CHEMBL2535 P11166 Glucose transporter 86.00% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.28% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.08% 99.17%
CHEMBL5028 O14672 ADAM10 83.05% 97.50%
CHEMBL4208 P20618 Proteasome component C5 82.85% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.42% 94.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.61% 89.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.43% 92.62%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.08% 97.21%

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 139590541
LOTUS LTS0135965
wikiData Q105323906