4,12-Dihydroxy-6,9-dimethyl-5-propan-2-yl-15-azatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione
| Internal ID | aac57cb7-2700-464a-82d9-957a6af54dd3 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 4,12-dihydroxy-6,9-dimethyl-5-propan-2-yl-15-azatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione |
| SMILES (Canonical) | CC(C)C1C(C(=O)C2=C3C4=C(C(CCC4(CCC12C)C)O)C(=O)N3)O |
| SMILES (Isomeric) | CC(C)C1C(C(=O)C2=C3C4=C(C(CCC4(CCC12C)C)O)C(=O)N3)O |
| InChI | InChI=1S/C20H27NO4/c1-9(2)12-16(23)17(24)14-15-13-11(18(25)21-15)10(22)5-6-19(13,3)7-8-20(12,14)4/h9-10,12,16,22-23H,5-8H2,1-4H3,(H,21,25) |
| InChI Key | APKSCUXXPRKAAR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H27NO4 |
| Molecular Weight | 345.40 g/mol |
| Exact Mass | 345.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4,12-Dihydroxy-6,9-dimethyl-5-propan-2-yl-15-azatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4d4a1eb0-80f1-11ee-88ef-7d9dd6f6188e.jpg "2D Structure of 4,12-Dihydroxy-6,9-dimethyl-5-propan-2-yl-15-azatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9812 | 98.12% |
| Caco-2 | + | 0.6590 | 65.90% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7384 | 73.84% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9153 | 91.53% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5643 | 56.43% |
| BSEP inhibitior | - | 0.8402 | 84.02% |
| P-glycoprotein inhibitior | - | 0.7463 | 74.63% |
| P-glycoprotein substrate | - | 0.7313 | 73.13% |
| CYP3A4 substrate | + | 0.5801 | 58.01% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.8957 | 89.57% |
| CYP3A4 inhibition | - | 0.9413 | 94.13% |
| CYP2C9 inhibition | - | 0.7019 | 70.19% |
| CYP2C19 inhibition | - | 0.6714 | 67.14% |
| CYP2D6 inhibition | - | 0.9298 | 92.98% |
| CYP1A2 inhibition | - | 0.6961 | 69.61% |
| CYP2C8 inhibition | - | 0.9134 | 91.34% |
| CYP inhibitory promiscuity | - | 0.7554 | 75.54% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5393 | 53.93% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9551 | 95.51% |
| Skin irritation | - | 0.6953 | 69.53% |
| Skin corrosion | - | 0.9132 | 91.32% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6994 | 69.94% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6178 | 61.78% |
| skin sensitisation | - | 0.8327 | 83.27% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4737 | 47.37% |
| Estrogen receptor binding | + | 0.6615 | 66.15% |
| Androgen receptor binding | + | 0.6914 | 69.14% |
| Thyroid receptor binding | + | 0.5967 | 59.67% |
| Glucocorticoid receptor binding | + | 0.6771 | 67.71% |
| Aromatase binding | + | 0.5577 | 55.77% |
| PPAR gamma | + | 0.5655 | 56.55% |
| Honey bee toxicity | - | 0.8792 | 87.92% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9291 | 92.91% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.47% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.83% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.05% | 96.38% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.98% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.85% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.16% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.21% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.67% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.80% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.51% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 87.28% | 92.78% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.97% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.49% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.24% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.05% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.56% | 98.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.00% | 90.71% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.15% | 94.78% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.40% | 91.24% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 80.00% | 91.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72501595 |
| LOTUS | LTS0025369 |
| wikiData | Q103816320 |