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3-[[7-[[3-(hydroxymethyl)-3-methyloxiran-2-yl]methyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-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 c7842f7e-6f9c-4b66-975f-d60abaf11168
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name 3-[[7-[[3-(hydroxymethyl)-3-methyloxiran-2-yl]methyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione
SMILES (Canonical) CC1C(=O)NC(=CC2=C(NC3=C(C=CC=C23)CC4C(O4)(C)CO)C(C)(C)C=C)C(=O)N1
SMILES (Isomeric) CC1C(=O)NC(=CC2=C(NC3=C(C=CC=C23)CC4C(O4)(C)CO)C(C)(C)C=C)C(=O)N1
InChI InChI=1S/C24H29N3O4/c1-6-23(3,4)20-16(11-17-22(30)25-13(2)21(29)26-17)15-9-7-8-14(19(15)27-20)10-18-24(5,12-28)31-18/h6-9,11,13,18,27-28H,1,10,12H2,2-5H3,(H,25,30)(H,26,29)
InChI Key QZTAZBGMDKXBOT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H29N3O4
Molecular Weight 423.50 g/mol
Exact Mass 423.21580641 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.30
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[7-[[3-(hydroxymethyl)-3-methyloxiran-2-yl]methyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-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 + 0.9320 93.20%
Caco-2 - 0.7749 77.49%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6177 61.77%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.8699 86.99%
OATP1B3 inhibitior + 0.9303 93.03%
MATE1 inhibitior - 0.8812 88.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8947 89.47%
P-glycoprotein inhibitior + 0.5995 59.95%
P-glycoprotein substrate + 0.5891 58.91%
CYP3A4 substrate + 0.6811 68.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8630 86.30%
CYP3A4 inhibition - 0.5732 57.32%
CYP2C9 inhibition - 0.7456 74.56%
CYP2C19 inhibition - 0.7298 72.98%
CYP2D6 inhibition - 0.8912 89.12%
CYP1A2 inhibition - 0.6525 65.25%
CYP2C8 inhibition + 0.6221 62.21%
CYP inhibitory promiscuity - 0.6870 68.70%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5854 58.54%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9745 97.45%
Skin irritation - 0.7539 75.39%
Skin corrosion - 0.9216 92.16%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3959 39.59%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8314 83.14%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6290 62.90%
Acute Oral Toxicity (c) III 0.5718 57.18%
Estrogen receptor binding + 0.7750 77.50%
Androgen receptor binding + 0.7959 79.59%
Thyroid receptor binding + 0.5911 59.11%
Glucocorticoid receptor binding + 0.6924 69.24%
Aromatase binding + 0.6752 67.52%
PPAR gamma + 0.8348 83.48%
Honey bee toxicity - 0.7811 78.11%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9832 98.32%

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 99.33% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.68% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.05% 95.56%
CHEMBL2581 P07339 Cathepsin D 97.25% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 96.60% 92.88%
CHEMBL1937 Q92769 Histone deacetylase 2 96.25% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.93% 96.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.42% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.64% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 91.76% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.48% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.29% 93.99%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.15% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.85% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.41% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.28% 85.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.26% 94.80%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.34% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 84.73% 91.49%
CHEMBL4530 P00488 Coagulation factor XIII 84.50% 96.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.05% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 81.73% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.39% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.12% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.12% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.68% 91.07%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.17% 97.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.12% 92.62%

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 75298211
LOTUS LTS0236804
wikiData Q105232360