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6-[[2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,3,5-trione

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 665cf3e1-cd98-4703-9b22-129e77479bd1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name 6-[[2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,3,5-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H25N3O3/c1-6-23(4,5)19-16(12-18-20(27)26-22(29)21(28)25-18)15-11-14(8-7-13(2)3)9-10-17(15)24-19/h6-7,9-12,24H,1,8H2,2-5H3,(H,25,28)(H,26,27,29)
InChI Key DNBYIRPIGWYFFR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H25N3O3
Molecular Weight 391.50 g/mol
Exact Mass 391.18959167 g/mol
Topological Polar Surface Area (TPSA) 91.10 Ų
XlogP 5.00
Atomic LogP (AlogP) 3.25
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,3,5-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9860 98.60%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6142 61.42%
OATP2B1 inhibitior - 0.8547 85.47%
OATP1B1 inhibitior + 0.8810 88.10%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9615 96.15%
P-glycoprotein inhibitior + 0.6698 66.98%
P-glycoprotein substrate - 0.5387 53.87%
CYP3A4 substrate + 0.5868 58.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8698 86.98%
CYP3A4 inhibition - 0.5705 57.05%
CYP2C9 inhibition + 0.5540 55.40%
CYP2C19 inhibition - 0.5878 58.78%
CYP2D6 inhibition - 0.7871 78.71%
CYP1A2 inhibition + 0.5865 58.65%
CYP2C8 inhibition - 0.6150 61.50%
CYP inhibitory promiscuity + 0.8284 82.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5913 59.13%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9478 94.78%
Skin irritation - 0.7853 78.53%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7488 74.88%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8309 83.09%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7460 74.60%
Acute Oral Toxicity (c) III 0.5256 52.56%
Estrogen receptor binding + 0.7778 77.78%
Androgen receptor binding + 0.7117 71.17%
Thyroid receptor binding + 0.7247 72.47%
Glucocorticoid receptor binding + 0.6527 65.27%
Aromatase binding + 0.5230 52.30%
PPAR gamma + 0.8724 87.24%
Honey bee toxicity - 0.7821 78.21%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9619 96.19%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.26% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.25% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.91% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.14% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.50% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 89.28% 91.49%
CHEMBL1937 Q92769 Histone deacetylase 2 89.14% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 88.38% 94.73%
CHEMBL3524 P56524 Histone deacetylase 4 87.45% 92.97%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.27% 92.88%
CHEMBL255 P29275 Adenosine A2b receptor 86.36% 98.59%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.29% 96.90%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.05% 96.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.51% 91.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.92% 90.08%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.41% 85.49%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 82.25% 97.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.72% 94.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.41% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.11% 93.03%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 81.07% 83.57%
CHEMBL1902 P62942 FK506-binding protein 1A 81.02% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.33% 95.89%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.31% 90.24%

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.
There are no matching plants.

Cross-Links

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PubChem 74080577
LOTUS LTS0161148
wikiData Q104985464