7-[2a-(4-hydroxybutanoyl)-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2-yl]-2,4-dimethylhepta-2,6-dienal
| Internal ID | f8a7f928-aae3-4bd3-bfa5-f47a1b24c4cf |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 7-[2a-(4-hydroxybutanoyl)-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-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/C32H40N2O5/c1-19(15-20(2)18-36)9-7-11-24-29-31(4,39-29)21(3)28-26(16-22-17-33-25-12-6-5-10-23(22)25)34-30(38)32(24,28)27(37)13-8-14-35/h5-7,10-12,15,17-19,21,24,26,28-29,33,35H,8-9,13-14,16H2,1-4H3,(H,34,38) |
| InChI Key | OSEWJHPVLNQIDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H40N2O5 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.29372238 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 7-[2a-(4-hydroxybutanoyl)-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-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/2023/11/8b9484a0-85cb-11ee-8053-7f1742e70d47.jpg "2D Structure of 7-[2a-(4-hydroxybutanoyl)-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-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 | + | 0.9818 | 98.18% |
| Caco-2 | - | 0.8078 | 80.78% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5896 | 58.96% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8107 | 81.07% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.7771 | 77.71% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8060 | 80.60% |
| P-glycoprotein substrate | + | 0.7586 | 75.86% |
| CYP3A4 substrate | + | 0.7194 | 71.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | + | 0.5966 | 59.66% |
| CYP2C9 inhibition | - | 0.7205 | 72.05% |
| CYP2C19 inhibition | - | 0.7349 | 73.49% |
| CYP2D6 inhibition | - | 0.8927 | 89.27% |
| CYP1A2 inhibition | - | 0.7249 | 72.49% |
| CYP2C8 inhibition | + | 0.7150 | 71.50% |
| CYP inhibitory promiscuity | - | 0.5080 | 50.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4477 | 44.77% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9650 | 96.50% |
| Skin irritation | - | 0.7655 | 76.55% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8779 | 87.79% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6025 | 60.25% |
| skin sensitisation | - | 0.8468 | 84.68% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8074 | 80.74% |
| Acute Oral Toxicity (c) | III | 0.4197 | 41.97% |
| Estrogen receptor binding | + | 0.7924 | 79.24% |
| Androgen receptor binding | + | 0.6288 | 62.88% |
| Thyroid receptor binding | + | 0.6583 | 65.83% |
| Glucocorticoid receptor binding | + | 0.8055 | 80.55% |
| Aromatase binding | + | 0.6934 | 69.34% |
| PPAR gamma | + | 0.7853 | 78.53% |
| Honey bee toxicity | - | 0.7120 | 71.20% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.7683 | 76.83% |
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 | 99.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.00% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.47% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.99% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.62% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.91% | 88.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.28% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.02% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.60% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.70% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.68% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.79% | 90.08% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.48% | 83.10% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.74% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.41% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.28% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.69% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.97% | 95.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.72% | 98.59% |
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 | 163063276 |
| LOTUS | LTS0017882 |
| wikiData | Q104193693 |