5,9,9,17-Tetramethyl-4-oxa-8,17-diazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),11,13,15-pentaene-7,18-dione
| Internal ID | b3ae4a3d-0446-45f6-9141-5f8e4465ec40 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 5,9,9,17-tetramethyl-4-oxa-8,17-diazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),11,13,15-pentaene-7,18-dione |
| SMILES (Canonical) | CC1CC(=O)N2C(O1)C3=C(C2(C)C)C=C4C=CC=C5C4=C3C(=O)N5C |
| SMILES (Isomeric) | CC1CC(=O)N2C(O1)C3=C(C2(C)C)C=C4C=CC=C5C4=C3C(=O)N5C |
| InChI | InChI=1S/C20H20N2O3/c1-10-8-14(23)22-19(25-10)16-12(20(22,2)3)9-11-6-5-7-13-15(11)17(16)18(24)21(13)4/h5-7,9-10,19H,8H2,1-4H3 |
| InChI Key | XDZIYWBMRDSUPM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20N2O3 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.14739250 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,9,9,17-Tetramethyl-4-oxa-8,17-diazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),11,13,15-pentaene-7,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/357e1990-8383-11ee-9090-273af42d1394.jpg "2D Structure of 5,9,9,17-Tetramethyl-4-oxa-8,17-diazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),11,13,15-pentaene-7,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9710 | 97.10% |
| Caco-2 | + | 0.8445 | 84.45% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6708 | 67.08% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.8904 | 89.04% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6364 | 63.64% |
| P-glycoprotein inhibitior | - | 0.4716 | 47.16% |
| P-glycoprotein substrate | - | 0.6194 | 61.94% |
| CYP3A4 substrate | + | 0.6243 | 62.43% |
| CYP2C9 substrate | - | 0.5984 | 59.84% |
| CYP2D6 substrate | - | 0.8755 | 87.55% |
| CYP3A4 inhibition | - | 0.8763 | 87.63% |
| CYP2C9 inhibition | - | 0.6398 | 63.98% |
| CYP2C19 inhibition | - | 0.5342 | 53.42% |
| CYP2D6 inhibition | - | 0.8532 | 85.32% |
| CYP1A2 inhibition | + | 0.7085 | 70.85% |
| CYP2C8 inhibition | - | 0.8136 | 81.36% |
| CYP inhibitory promiscuity | - | 0.7515 | 75.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.4871 | 48.71% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9594 | 95.94% |
| Skin irritation | - | 0.8279 | 82.79% |
| Skin corrosion | - | 0.9179 | 91.79% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6422 | 64.22% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8771 | 87.71% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6695 | 66.95% |
| Acute Oral Toxicity (c) | III | 0.5827 | 58.27% |
| Estrogen receptor binding | + | 0.7568 | 75.68% |
| Androgen receptor binding | + | 0.8026 | 80.26% |
| Thyroid receptor binding | + | 0.6545 | 65.45% |
| Glucocorticoid receptor binding | + | 0.6161 | 61.61% |
| Aromatase binding | + | 0.6526 | 65.26% |
| PPAR gamma | + | 0.7141 | 71.41% |
| Honey bee toxicity | - | 0.8581 | 85.81% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8110 | 81.10% |
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 | 96.97% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.97% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.94% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.17% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.87% | 91.11% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 91.08% | 85.11% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.09% | 95.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.01% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.78% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.42% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.05% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.61% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.26% | 93.99% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.59% | 97.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.84% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.10% | 93.04% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.10% | 98.46% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 82.50% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.30% | 93.40% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.00% | 96.39% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.76% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.57% | 100.00% |
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 | 162814716 |
| LOTUS | LTS0168312 |
| wikiData | Q104200884 |