5,12-Dimethyl-5,9-diazatetracyclo[8.7.0.01,14.08,17]heptadeca-9,12-dien-16-one
| Internal ID | ed659746-ba7b-4397-85c4-30fbc3c7bc28 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 5,12-dimethyl-5,9-diazatetracyclo[8.7.0.01,14.08,17]heptadeca-9,12-dien-16-one |
| SMILES (Canonical) | CC1=CC2CC(=O)C3C24CCCN(CCC3N=C4C1)C |
| SMILES (Isomeric) | CC1=CC2CC(=O)C3C24CCCN(CCC3N=C4C1)C |
| 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/h8,12-13,16H,3-7,9-10H2,1-2H3 |
| InChI Key | UDQCJFSAGOSLHD-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 | 0.40 |
| 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-9,12-dien-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/512-dimethyl-59-diazatetracyclo87001140817heptadeca-912-dien-16-one.jpg "2D Structure of 5,12-Dimethyl-5,9-diazatetracyclo[8.7.0.01,14.08,17]heptadeca-9,12-dien-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9623 | 96.23% |
| Caco-2 | + | 0.8725 | 87.25% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4572 | 45.72% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9095 | 90.95% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8272 | 82.72% |
| P-glycoprotein inhibitior | - | 0.8270 | 82.70% |
| P-glycoprotein substrate | - | 0.6902 | 69.02% |
| CYP3A4 substrate | + | 0.6402 | 64.02% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | + | 0.3642 | 36.42% |
| 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 | - | 0.9241 | 92.41% |
| 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 | - | 0.9532 | 95.32% |
| Skin irritation | - | 0.7003 | 70.03% |
| Skin corrosion | - | 0.7884 | 78.84% |
| Ames mutagenesis | - | 0.6723 | 67.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5791 | 57.91% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7911 | 79.11% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8311 | 83.11% |
| Acute Oral Toxicity (c) | III | 0.6284 | 62.84% |
| Estrogen receptor binding | - | 0.6827 | 68.27% |
| Androgen receptor binding | + | 0.5222 | 52.22% |
| Thyroid receptor binding | + | 0.5695 | 56.95% |
| Glucocorticoid receptor binding | + | 0.6535 | 65.35% |
| Aromatase binding | - | 0.6006 | 60.06% |
| PPAR gamma | - | 0.6932 | 69.32% |
| Honey bee toxicity | - | 0.8413 | 84.13% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.65% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.45% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 91.74% | 86.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.36% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.95% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.97% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.15% | 94.78% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.82% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.88% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.73% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.04% | 94.75% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.37% | 90.24% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.36% | 96.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.32% | 94.45% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.66% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.34% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14487541 |
| LOTUS | LTS0216237 |
| wikiData | Q105270482 |