7-[5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-2a-(1H-pyrrol-2-yl)-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2-yl]-2,4-dimethylhepta-2,6-dienal
| Internal ID | f2e87840-9240-4d47-be20-9e3b12d029d8 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 7-[5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-2a-(1H-pyrrol-2-yl)-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2-yl]-2,4-dimethylhepta-2,6-dienal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H37N3O3/c1-19(15-20(2)18-36)9-7-11-24-29-31(4,38-29)21(3)28-26(16-22-17-34-25-12-6-5-10-23(22)25)35-30(37)32(24,28)27-13-8-14-33-27/h5-8,10-15,17-19,21,24,26,28-29,33-34H,9,16H2,1-4H3,(H,35,37) |
| InChI Key | UXYUXCFJWUXAND-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H37N3O3 |
| Molecular Weight | 511.70 g/mol |
| Exact Mass | 511.28349205 g/mol |
| Topological Polar Surface Area (TPSA) | 90.30 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 7-[5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-2a-(1H-pyrrol-2-yl)-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2-yl]-2,4-dimethylhepta-2,6-dienal](https://plantaedb.com/storage/docs/compounds/2023/11/78b8b310-8422-11ee-8227-650b0f709f09.jpg "2D Structure of 7-[5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-2a-(1H-pyrrol-2-yl)-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2-yl]-2,4-dimethylhepta-2,6-dienal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.7900 | 79.00% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5044 | 50.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8374 | 83.74% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8353 | 83.53% |
| P-glycoprotein substrate | + | 0.7133 | 71.33% |
| CYP3A4 substrate | + | 0.7014 | 70.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8800 | 88.00% |
| CYP3A4 inhibition | + | 0.8307 | 83.07% |
| CYP2C9 inhibition | + | 0.6085 | 60.85% |
| CYP2C19 inhibition | + | 0.6338 | 63.38% |
| CYP2D6 inhibition | - | 0.8419 | 84.19% |
| CYP1A2 inhibition | - | 0.6046 | 60.46% |
| CYP2C8 inhibition | + | 0.7013 | 70.13% |
| CYP inhibitory promiscuity | + | 0.9643 | 96.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4550 | 45.50% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9586 | 95.86% |
| Skin irritation | - | 0.7853 | 78.53% |
| Skin corrosion | - | 0.9277 | 92.77% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8557 | 85.57% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6163 | 61.63% |
| skin sensitisation | - | 0.8398 | 83.98% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5880 | 58.80% |
| Acute Oral Toxicity (c) | II | 0.4498 | 44.98% |
| Estrogen receptor binding | + | 0.7574 | 75.74% |
| Androgen receptor binding | + | 0.6526 | 65.26% |
| Thyroid receptor binding | + | 0.6949 | 69.49% |
| Glucocorticoid receptor binding | + | 0.8021 | 80.21% |
| Aromatase binding | + | 0.6473 | 64.73% |
| PPAR gamma | + | 0.7325 | 73.25% |
| Honey bee toxicity | - | 0.6592 | 65.92% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9587 | 95.87% |
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 | 99.55% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.19% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.08% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.00% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.38% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.35% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.19% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.29% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.88% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.78% | 97.79% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.52% | 94.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.91% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.93% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.41% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.48% | 94.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.22% | 95.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.38% | 83.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.79% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.40% | 97.09% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.86% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.38% | 95.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.72% | 98.59% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.45% | 91.49% |
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.
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| There are no matching plants. |
| PubChem | 163063270 |
| LOTUS | LTS0140764 |
| wikiData | Q104199058 |