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3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione

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 5a021fe8-bed7-418b-a148-280a19ad2abb
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name 3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H37N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-16,19,32H,1,12-13H2,2-8H3,(H,30,34)(H,31,33)
InChI Key NVZHTXBVXJVJTP-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H37N3O2
Molecular Weight 459.60 g/mol
Exact Mass 459.28857743 g/mol
Topological Polar Surface Area (TPSA) 74.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 5.62
H-Bond Acceptor 2
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9929 99.29%
Caco-2 - 0.7708 77.08%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7018 70.18%
OATP2B1 inhibitior - 0.7126 71.26%
OATP1B1 inhibitior + 0.8736 87.36%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9795 97.95%
P-glycoprotein inhibitior + 0.8286 82.86%
P-glycoprotein substrate + 0.6112 61.12%
CYP3A4 substrate + 0.6420 64.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8691 86.91%
CYP3A4 inhibition + 0.6458 64.58%
CYP2C9 inhibition + 0.6189 61.89%
CYP2C19 inhibition + 0.5635 56.35%
CYP2D6 inhibition - 0.7966 79.66%
CYP1A2 inhibition - 0.5206 52.06%
CYP2C8 inhibition - 0.5925 59.25%
CYP inhibitory promiscuity + 0.9031 90.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6287 62.87%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9407 94.07%
Skin irritation - 0.7878 78.78%
Skin corrosion - 0.9291 92.91%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8183 81.83%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8207 82.07%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7779 77.79%
Acute Oral Toxicity (c) III 0.5382 53.82%
Estrogen receptor binding + 0.7269 72.69%
Androgen receptor binding + 0.7011 70.11%
Thyroid receptor binding + 0.7315 73.15%
Glucocorticoid receptor binding + 0.6346 63.46%
Aromatase binding + 0.5614 56.14%
PPAR gamma + 0.8477 84.77%
Honey bee toxicity - 0.7365 73.65%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9802 98.02%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.27% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.14% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.26% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.92% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.86% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.17% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.56% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 91.82% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.90% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.23% 89.34%
CHEMBL4040 P28482 MAP kinase ERK2 89.37% 83.82%
CHEMBL255 P29275 Adenosine A2b receptor 89.05% 98.59%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.59% 92.94%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.23% 93.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.04% 92.88%
CHEMBL1951 P21397 Monoamine oxidase A 87.32% 91.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.21% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.97% 93.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.96% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.90% 88.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.89% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 83.66% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.24% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.04% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.19% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 80.43% 97.05%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.21% 83.57%

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 74396880
LOTUS LTS0089813
wikiData Q104180073