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methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dienyl)-1-(1H-indol-3-ylmethyl)-6,7-dimethyl-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-3a-yl]-4-oxobutanoate

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 7a4bba3d-d421-4921-985b-44f714d1212d
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dienyl)-1-(1H-indol-3-ylmethyl)-6,7-dimethyl-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-3a-yl]-4-oxobutanoate
SMILES (Canonical) CC1C2C(NC(=O)C2(C(C=C1C)C=CCC(C)C=C(C)C=O)C(=O)CCC(=O)OC)CC3=CNC4=CC=CC=C43
SMILES (Isomeric) CC1C2C(NC(=O)C2(C(C=C1C)C=CCC(C)C=C(C)C=O)C(=O)CCC(=O)OC)CC3=CNC4=CC=CC=C43
InChI InChI=1S/C33H40N2O5/c1-20(15-21(2)19-36)9-8-10-25-16-22(3)23(4)31-28(17-24-18-34-27-12-7-6-11-26(24)27)35-32(39)33(25,31)29(37)13-14-30(38)40-5/h6-8,10-12,15-16,18-20,23,25,28,31,34H,9,13-14,17H2,1-5H3,(H,35,39)
InChI Key GONMAPGEEGOZBM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40N2O5
Molecular Weight 544.70 g/mol
Exact Mass 544.29372238 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 5.27
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dienyl)-1-(1H-indol-3-ylmethyl)-6,7-dimethyl-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-3a-yl]-4-oxobutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9880 98.80%
Caco-2 - 0.8065 80.65%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6074 60.74%
OATP2B1 inhibitior - 0.7109 71.09%
OATP1B1 inhibitior + 0.8145 81.45%
OATP1B3 inhibitior + 0.9139 91.39%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5822 58.22%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9121 91.21%
P-glycoprotein substrate + 0.7151 71.51%
CYP3A4 substrate + 0.7230 72.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8880 88.80%
CYP3A4 inhibition + 0.6141 61.41%
CYP2C9 inhibition - 0.6472 64.72%
CYP2C19 inhibition - 0.6237 62.37%
CYP2D6 inhibition - 0.8873 88.73%
CYP1A2 inhibition - 0.6348 63.48%
CYP2C8 inhibition + 0.6595 65.95%
CYP inhibitory promiscuity + 0.8446 84.46%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4326 43.26%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9563 95.63%
Skin irritation - 0.7711 77.11%
Skin corrosion - 0.9283 92.83%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8990 89.90%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5316 53.16%
skin sensitisation - 0.8745 87.45%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8561 85.61%
Acute Oral Toxicity (c) III 0.4554 45.54%
Estrogen receptor binding + 0.8313 83.13%
Androgen receptor binding + 0.6444 64.44%
Thyroid receptor binding + 0.7041 70.41%
Glucocorticoid receptor binding + 0.8702 87.02%
Aromatase binding + 0.5735 57.35%
PPAR gamma + 0.7736 77.36%
Honey bee toxicity - 0.6834 68.34%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9356 93.56%

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 99.71% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.44% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.79% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.18% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 96.62% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.34% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.68% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 95.42% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.95% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.57% 92.62%
CHEMBL2535 P11166 Glucose transporter 89.08% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.85% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.21% 89.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.67% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 85.51% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.12% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.33% 94.00%
CHEMBL299 P17252 Protein kinase C alpha 84.33% 98.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.16% 96.47%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.25% 83.10%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.97% 89.62%
CHEMBL5028 O14672 ADAM10 82.69% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.66% 95.71%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.59% 94.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.49% 91.07%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.22% 92.12%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.76% 96.90%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.63% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 80.44% 94.73%

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 162836421
LOTUS LTS0171660
wikiData Q104167339