5-Ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.02,9.03,7.015,19]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione
| Internal ID | 185fb06b-2acd-4e1b-9f8a-f94a441319e8 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | 5-ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.02,9.03,7.015,19]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione |
| SMILES (Canonical) | CC(=N)C1=C(C2C3C(CC4=C5C3=C(C(=O)N(C5=CC=C4)C)O)C(N2C1=O)(C)C)O |
| SMILES (Isomeric) | CC(=N)C1=C(C2C3C(CC4=C5C3=C(C(=O)N(C5=CC=C4)C)O)C(N2C1=O)(C)C)O |
| InChI | InChI=1S/C22H23N3O4/c1-9(23)13-18(26)17-15-11(22(2,3)25(17)20(13)28)8-10-6-5-7-12-14(10)16(15)19(27)21(29)24(12)4/h5-7,11,15,17,23,26-27H,8H2,1-4H3 |
| InChI Key | SREDNEAAWGFTAO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H23N3O4 |
| Molecular Weight | 393.40 g/mol |
| Exact Mass | 393.16885622 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-Ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.02,9.03,7.015,19]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e72dea30-85e5-11ee-8388-2b87ee95d30c.jpg "2D Structure of 5-Ethanimidoyl-4,18-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.7.1.02,9.03,7.015,19]nonadeca-1(18),4,11(19),12,14-pentaene-6,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9184 | 91.84% |
| Caco-2 | + | 0.5351 | 53.51% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5222 | 52.22% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.8753 | 87.53% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4514 | 45.14% |
| P-glycoprotein inhibitior | - | 0.5997 | 59.97% |
| P-glycoprotein substrate | + | 0.5683 | 56.83% |
| CYP3A4 substrate | + | 0.6823 | 68.23% |
| CYP2C9 substrate | + | 0.6189 | 61.89% |
| CYP2D6 substrate | - | 0.8814 | 88.14% |
| CYP3A4 inhibition | - | 0.8641 | 86.41% |
| CYP2C9 inhibition | - | 0.5997 | 59.97% |
| CYP2C19 inhibition | - | 0.7038 | 70.38% |
| CYP2D6 inhibition | - | 0.8539 | 85.39% |
| CYP1A2 inhibition | - | 0.5285 | 52.85% |
| CYP2C8 inhibition | - | 0.7442 | 74.42% |
| CYP inhibitory promiscuity | - | 0.5727 | 57.27% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5829 | 58.29% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8421 | 84.21% |
| Skin irritation | - | 0.7911 | 79.11% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7280 | 72.80% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8633 | 86.33% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5822 | 58.22% |
| Acute Oral Toxicity (c) | III | 0.5377 | 53.77% |
| Estrogen receptor binding | + | 0.5440 | 54.40% |
| Androgen receptor binding | + | 0.6728 | 67.28% |
| Thyroid receptor binding | + | 0.5643 | 56.43% |
| Glucocorticoid receptor binding | + | 0.7351 | 73.51% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6682 | 66.82% |
| Honey bee toxicity | - | 0.7983 | 79.83% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9286 | 92.86% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.74% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.70% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.24% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.59% | 93.40% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.26% | 95.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.56% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.41% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.12% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.88% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.62% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.58% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.80% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.96% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.09% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.15% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.50% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.14% | 94.73% |
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 | 162814717 |
| LOTUS | LTS0034203 |
| wikiData | Q104197568 |