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methyl 4-[2-(4,6-dimethyl-7-oxohepta-1,5-dienyl)-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-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 ec27c97d-2e49-4fd2-a7ec-01e31401ca96
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name methyl 4-[2-(4,6-dimethyl-7-oxohepta-1,5-dienyl)-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H40N2O6/c1-19(15-20(2)18-36)9-8-11-24-30-32(4,41-30)21(3)29-26(16-22-17-34-25-12-7-6-10-23(22)25)35-31(39)33(24,29)27(37)13-14-28(38)40-5/h6-8,10-12,15,17-19,21,24,26,29-30,34H,9,13-14,16H2,1-5H3,(H,35,39)
InChI Key PUUJOTFFKOBIPX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40N2O6
Molecular Weight 560.70 g/mol
Exact Mass 560.28863700 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.48
H-Bond Acceptor 6
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-[2-(4,6-dimethyl-7-oxohepta-1,5-dienyl)-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-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 + 0.9801 98.01%
Caco-2 - 0.8137 81.37%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4552 45.52%
OATP2B1 inhibitior - 0.5684 56.84%
OATP1B1 inhibitior + 0.8142 81.42%
OATP1B3 inhibitior + 0.9294 92.94%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6322 63.22%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8916 89.16%
P-glycoprotein substrate + 0.7596 75.96%
CYP3A4 substrate + 0.7242 72.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8832 88.32%
CYP3A4 inhibition + 0.7418 74.18%
CYP2C9 inhibition - 0.6323 63.23%
CYP2C19 inhibition - 0.6027 60.27%
CYP2D6 inhibition - 0.8719 87.19%
CYP1A2 inhibition - 0.6491 64.91%
CYP2C8 inhibition + 0.7255 72.55%
CYP inhibitory promiscuity + 0.8273 82.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4342 43.42%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9542 95.42%
Skin irritation - 0.7623 76.23%
Skin corrosion - 0.9203 92.03%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8876 88.76%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5809 58.09%
skin sensitisation - 0.8486 84.86%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7317 73.17%
Acute Oral Toxicity (c) III 0.3952 39.52%
Estrogen receptor binding + 0.7865 78.65%
Androgen receptor binding + 0.6461 64.61%
Thyroid receptor binding + 0.6731 67.31%
Glucocorticoid receptor binding + 0.8062 80.62%
Aromatase binding + 0.6361 63.61%
PPAR gamma + 0.7602 76.02%
Honey bee toxicity - 0.6468 64.68%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9454 94.54%

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 99.90% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.51% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.14% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.90% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.48% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 96.20% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.01% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 95.10% 97.79%
CHEMBL1951 P21397 Monoamine oxidase A 93.73% 91.49%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 93.38% 83.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.63% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.22% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.89% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.54% 95.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.24% 88.56%
CHEMBL3401 O75469 Pregnane X receptor 90.17% 94.73%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.98% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 87.37% 98.59%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.82% 99.17%
CHEMBL2535 P11166 Glucose transporter 85.09% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.91% 94.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.75% 94.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.49% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 82.92% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.50% 96.90%

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 163042205
LOTUS LTS0100441
wikiData Q104195448