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methyl 7-[5-(1H-indol-3-ylmethyl)-2a-(4-methoxy-4-oxobutanoyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2-yl]-2,4-dimethylhepta-2,6-dienoate

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 d39e7038-7159-4430-8684-27c046764f9e
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name methyl 7-[5-(1H-indol-3-ylmethyl)-2a-(4-methoxy-4-oxobutanoyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2-yl]-2,4-dimethylhepta-2,6-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H42N2O7/c1-19(16-20(2)31(39)42-6)10-9-12-24-30-33(4,43-30)21(3)29-26(17-22-18-35-25-13-8-7-11-23(22)25)36-32(40)34(24,29)27(37)14-15-28(38)41-5/h7-9,11-13,16,18-19,21,24,26,29-30,35H,10,14-15,17H2,1-6H3,(H,36,40)
InChI Key HAZLVZSIVFGPET-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42N2O7
Molecular Weight 590.70 g/mol
Exact Mass 590.29920168 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.46
H-Bond Acceptor 7
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 7-[5-(1H-indol-3-ylmethyl)-2a-(4-methoxy-4-oxobutanoyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2-yl]-2,4-dimethylhepta-2,6-dienoate

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 - 0.8139 81.39%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4552 45.52%
OATP2B1 inhibitior - 0.5570 55.70%
OATP1B1 inhibitior + 0.8144 81.44%
OATP1B3 inhibitior + 0.9294 92.94%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6322 63.22%
BSEP inhibitior + 0.9966 99.66%
P-glycoprotein inhibitior + 0.8924 89.24%
P-glycoprotein substrate + 0.7622 76.22%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8871 88.71%
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 + 0.7634 76.34%
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 - 0.9472 94.72%
Skin irritation - 0.7623 76.23%
Skin corrosion - 0.9203 92.03%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9001 90.01%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5809 58.09%
skin sensitisation - 0.8486 84.86%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.5551 55.51%
Acute Oral Toxicity (c) III 0.3952 39.52%
Estrogen receptor binding + 0.7940 79.40%
Androgen receptor binding + 0.6516 65.16%
Thyroid receptor binding + 0.6743 67.43%
Glucocorticoid receptor binding + 0.7963 79.63%
Aromatase binding + 0.6564 65.64%
PPAR gamma + 0.7512 75.12%
Honey bee toxicity - 0.6069 60.69%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
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 99.91% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.00% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.83% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.08% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.47% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.45% 96.09%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 94.82% 83.10%
CHEMBL4040 P28482 MAP kinase ERK2 94.63% 83.82%
CHEMBL2996 Q05655 Protein kinase C delta 93.93% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.73% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.41% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.53% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 91.50% 94.73%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.80% 95.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.68% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 90.00% 98.59%
CHEMBL1951 P21397 Monoamine oxidase A 89.38% 91.49%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.47% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.98% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.93% 99.17%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.42% 95.56%
CHEMBL2535 P11166 Glucose transporter 84.76% 98.75%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.00% 97.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.87% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.56% 92.88%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.64% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 80.09% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.09% 95.89%

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 162815006
LOTUS LTS0141179
wikiData Q104167671