1-Hydroxy-5,5,13-trimethyl-4-(3-oxobutanoyl)-4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11-triene-3,14-dione
| Internal ID | 583efcb2-2ab0-4266-8b82-638a10050fb2 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 1-hydroxy-5,5,13-trimethyl-4-(3-oxobutanoyl)-4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11-triene-3,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22N2O5/c1-10(23)8-14(24)22-17(25)16-12(19(22,2)3)9-11-6-5-7-13-15(11)20(16,27)18(26)21(13)4/h5-7,12,16,27H,8-9H2,1-4H3 |
| InChI Key | KKGFMAANSDFYDF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22N2O5 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.15287181 g/mol |
| Topological Polar Surface Area (TPSA) | 95.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1-Hydroxy-5,5,13-trimethyl-4-(3-oxobutanoyl)-4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11-triene-3,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/aa0448d0-815f-11ee-b75d-c3010ffbef23.jpg "2D Structure of 1-Hydroxy-5,5,13-trimethyl-4-(3-oxobutanoyl)-4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11-triene-3,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8855 | 88.55% |
| Caco-2 | + | 0.7685 | 76.85% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6064 | 60.64% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8603 | 86.03% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7403 | 74.03% |
| P-glycoprotein inhibitior | - | 0.6446 | 64.46% |
| P-glycoprotein substrate | + | 0.6246 | 62.46% |
| CYP3A4 substrate | + | 0.6691 | 66.91% |
| CYP2C9 substrate | + | 0.5960 | 59.60% |
| CYP2D6 substrate | - | 0.8163 | 81.63% |
| CYP3A4 inhibition | - | 0.8247 | 82.47% |
| CYP2C9 inhibition | - | 0.6978 | 69.78% |
| CYP2C19 inhibition | - | 0.7099 | 70.99% |
| CYP2D6 inhibition | - | 0.8965 | 89.65% |
| CYP1A2 inhibition | - | 0.7871 | 78.71% |
| CYP2C8 inhibition | - | 0.8309 | 83.09% |
| CYP inhibitory promiscuity | - | 0.7422 | 74.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5592 | 55.92% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9845 | 98.45% |
| Skin irritation | - | 0.8009 | 80.09% |
| Skin corrosion | - | 0.9197 | 91.97% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7114 | 71.14% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.8792 | 87.92% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5166 | 51.66% |
| Acute Oral Toxicity (c) | III | 0.6288 | 62.88% |
| Estrogen receptor binding | - | 0.5562 | 55.62% |
| Androgen receptor binding | + | 0.5794 | 57.94% |
| Thyroid receptor binding | + | 0.5410 | 54.10% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6025 | 60.25% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8743 | 87.43% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8178 | 81.78% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.22% | 91.11% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.61% | 95.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.29% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.66% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.94% | 94.45% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.24% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.20% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.89% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.74% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.63% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.33% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.31% | 91.24% |
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 | 102126912 |
| LOTUS | LTS0110768 |
| wikiData | Q104170351 |