1-(5,5-Dimethyl-3-oxo-4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),8(15),9,11-tetraen-4-yl)butane-1,3-dione
| Internal ID | ed9fb316-ce6c-40aa-996d-7ffb4494da21 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 1-(5,5-dimethyl-3-oxo-4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),8(15),9,11-tetraen-4-yl)butane-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H20N2O3/c1-10(22)7-15(23)21-18(24)17-12-9-20-14-6-4-5-11(16(12)14)8-13(17)19(21,2)3/h4-6,9,13,17,20H,7-8H2,1-3H3 |
| InChI Key | NHXKXNQOTMRWNZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20N2O3 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.14739250 g/mol |
| Topological Polar Surface Area (TPSA) | 70.20 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1-(5,5-Dimethyl-3-oxo-4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),8(15),9,11-tetraen-4-yl)butane-1,3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/94336cc0-86ec-11ee-8bac-95046d97b1b4.jpg "2D Structure of 1-(5,5-Dimethyl-3-oxo-4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),8(15),9,11-tetraen-4-yl)butane-1,3-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | + | 0.6456 | 64.56% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6220 | 62.20% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9024 | 90.24% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.7835 | 78.35% |
| OCT2 inhibitior | - | 0.7066 | 70.66% |
| BSEP inhibitior | + | 0.7596 | 75.96% |
| P-glycoprotein inhibitior | - | 0.6512 | 65.12% |
| P-glycoprotein substrate | + | 0.5564 | 55.64% |
| CYP3A4 substrate | + | 0.6721 | 67.21% |
| CYP2C9 substrate | + | 0.5908 | 59.08% |
| CYP2D6 substrate | - | 0.7958 | 79.58% |
| CYP3A4 inhibition | - | 0.5727 | 57.27% |
| CYP2C9 inhibition | - | 0.5422 | 54.22% |
| CYP2C19 inhibition | + | 0.5255 | 52.55% |
| CYP2D6 inhibition | - | 0.8478 | 84.78% |
| CYP1A2 inhibition | - | 0.6169 | 61.69% |
| CYP2C8 inhibition | - | 0.7184 | 71.84% |
| CYP inhibitory promiscuity | + | 0.6874 | 68.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5179 | 51.79% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9932 | 99.32% |
| Skin irritation | - | 0.8152 | 81.52% |
| Skin corrosion | - | 0.8781 | 87.81% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8681 | 86.81% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6773 | 67.73% |
| skin sensitisation | - | 0.8841 | 88.41% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6311 | 63.11% |
| Acute Oral Toxicity (c) | III | 0.5389 | 53.89% |
| Estrogen receptor binding | - | 0.4784 | 47.84% |
| Androgen receptor binding | + | 0.6402 | 64.02% |
| Thyroid receptor binding | - | 0.5113 | 51.13% |
| Glucocorticoid receptor binding | + | 0.6641 | 66.41% |
| Aromatase binding | - | 0.5789 | 57.89% |
| PPAR gamma | + | 0.5417 | 54.17% |
| Honey bee toxicity | - | 0.8725 | 87.25% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8745 | 87.45% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.83% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.63% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.51% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.71% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.61% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.05% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.04% | 93.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 91.26% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.33% | 82.69% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 90.25% | 96.39% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.56% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.97% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.61% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.90% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.62% | 95.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.88% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.14% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.05% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.89% | 99.23% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.37% | 94.00% |
| CHEMBL4924 | Q9UK32 | Ribosomal protein S6 kinase alpha 6 | 80.15% | 80.00% |
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 | 163080215 |
| LOTUS | LTS0188796 |
| wikiData | Q104172523 |