5,12-Dimethyl-5,9-diazatetracyclo[8.7.0.01,14.08,17]heptadeca-9,11-dien-16-one
| Internal ID | b5ff89e0-e326-4961-bbc5-a4609886faa1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 5,12-dimethyl-5,9-diazatetracyclo[8.7.0.01,14.08,17]heptadeca-9,11-dien-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24N2O/c1-11-8-12-10-14(20)16-13-4-7-19(2)6-3-5-17(12,16)15(9-11)18-13/h9,12-13,16H,3-8,10H2,1-2H3 |
| InChI Key | NZKBZKCUTLIPCD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24N2O |
| Molecular Weight | 272.40 g/mol |
| Exact Mass | 272.188863393 g/mol |
| Topological Polar Surface Area (TPSA) | 32.70 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,12-Dimethyl-5,9-diazatetracyclo[8.7.0.01,14.08,17]heptadeca-9,11-dien-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/512-dimethyl-59-diazatetracyclo87001140817heptadeca-911-dien-16-one.jpg "2D Structure of 5,12-Dimethyl-5,9-diazatetracyclo[8.7.0.01,14.08,17]heptadeca-9,11-dien-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9623 | 96.23% |
| Caco-2 | + | 0.8698 | 86.98% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4572 | 45.72% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9216 | 92.16% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7664 | 76.64% |
| P-glycoprotein inhibitior | - | 0.8404 | 84.04% |
| P-glycoprotein substrate | - | 0.6010 | 60.10% |
| CYP3A4 substrate | + | 0.6318 | 63.18% |
| CYP2C9 substrate | - | 0.8117 | 81.17% |
| CYP2D6 substrate | - | 0.7565 | 75.65% |
| CYP3A4 inhibition | - | 0.8976 | 89.76% |
| CYP2C9 inhibition | - | 0.9058 | 90.58% |
| CYP2C19 inhibition | - | 0.8743 | 87.43% |
| CYP2D6 inhibition | - | 0.8469 | 84.69% |
| CYP1A2 inhibition | - | 0.8256 | 82.56% |
| CYP2C8 inhibition | - | 0.9185 | 91.85% |
| CYP inhibitory promiscuity | - | 0.9641 | 96.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6017 | 60.17% |
| Eye corrosion | - | 0.9714 | 97.14% |
| Eye irritation | - | 0.9438 | 94.38% |
| Skin irritation | - | 0.7003 | 70.03% |
| Skin corrosion | - | 0.7884 | 78.84% |
| Ames mutagenesis | - | 0.6123 | 61.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5333 | 53.33% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7911 | 79.11% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7728 | 77.28% |
| Acute Oral Toxicity (c) | III | 0.6284 | 62.84% |
| Estrogen receptor binding | - | 0.6186 | 61.86% |
| Androgen receptor binding | + | 0.6919 | 69.19% |
| Thyroid receptor binding | + | 0.5608 | 56.08% |
| Glucocorticoid receptor binding | + | 0.6198 | 61.98% |
| Aromatase binding | - | 0.6153 | 61.53% |
| PPAR gamma | - | 0.7188 | 71.88% |
| Honey bee toxicity | - | 0.8797 | 87.97% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4535 | 45.35% |
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 | 94.15% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.95% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.81% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.50% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.91% | 93.40% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 90.77% | 94.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.77% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.71% | 86.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.11% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.66% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.17% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.10% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.60% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.35% | 93.04% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.30% | 90.24% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.37% | 92.97% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.64% | 99.18% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.54% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.86% | 94.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.20% | 91.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13968082 |
| LOTUS | LTS0192287 |
| wikiData | Q105188160 |