4-Hydroxy-6,9-dimethyl-5-propan-2-yl-15-azatetracyclo[7.6.1.02,6.013,16]hexadeca-1,4,12-triene-3,14-dione
| Internal ID | 75b84ff7-42ac-49bd-bcb5-6860af62a707 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-azatetracyclo[7.6.1.02,6.013,16]hexadeca-1,4,12-triene-3,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H25NO3/c1-10(2)12-16(22)17(23)14-15-13-11(18(24)21-15)6-5-7-19(13,3)8-9-20(12,14)4/h6,10,13,22H,5,7-9H2,1-4H3,(H,21,24) |
| InChI Key | PMSDVJGYKIINKC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H25NO3 |
| Molecular Weight | 327.40 g/mol |
| Exact Mass | 327.18344366 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.56 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-6,9-dimethyl-5-propan-2-yl-15-azatetracyclo[7.6.1.02,6.013,16]hexadeca-1,4,12-triene-3,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/556302a0-85cb-11ee-b418-e5573ff1a06e.jpg "2D Structure of 4-Hydroxy-6,9-dimethyl-5-propan-2-yl-15-azatetracyclo[7.6.1.02,6.013,16]hexadeca-1,4,12-triene-3,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.6202 | 62.02% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6868 | 68.68% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8950 | 89.50% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8010 | 80.10% |
| P-glycoprotein inhibitior | - | 0.8506 | 85.06% |
| P-glycoprotein substrate | - | 0.6817 | 68.17% |
| CYP3A4 substrate | + | 0.5545 | 55.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9016 | 90.16% |
| CYP3A4 inhibition | - | 0.8899 | 88.99% |
| CYP2C9 inhibition | - | 0.5724 | 57.24% |
| CYP2C19 inhibition | - | 0.5754 | 57.54% |
| CYP2D6 inhibition | - | 0.8615 | 86.15% |
| CYP1A2 inhibition | - | 0.5481 | 54.81% |
| CYP2C8 inhibition | - | 0.7843 | 78.43% |
| CYP inhibitory promiscuity | + | 0.5603 | 56.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5140 | 51.40% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9587 | 95.87% |
| Skin irritation | - | 0.7020 | 70.20% |
| Skin corrosion | - | 0.9120 | 91.20% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6783 | 67.83% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | - | 0.7977 | 79.77% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5260 | 52.60% |
| Acute Oral Toxicity (c) | III | 0.5390 | 53.90% |
| Estrogen receptor binding | + | 0.5866 | 58.66% |
| Androgen receptor binding | + | 0.5972 | 59.72% |
| Thyroid receptor binding | + | 0.5572 | 55.72% |
| Glucocorticoid receptor binding | + | 0.7750 | 77.50% |
| Aromatase binding | - | 0.5482 | 54.82% |
| PPAR gamma | + | 0.6746 | 67.46% |
| Honey bee toxicity | - | 0.8610 | 86.10% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9744 | 97.44% |
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 | 99.10% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.53% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.94% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.42% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.95% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.50% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.23% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.19% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.59% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.36% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.34% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.76% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.98% | 90.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.93% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.11% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.57% | 93.56% |
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 | 162857990 |
| LOTUS | LTS0215910 |
| wikiData | Q104195058 |