2,6,6,10-Tetramethyl-15-azapentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),13,16(20)-triene-17,18-dione
| Internal ID | aadd5c8e-2d11-40a7-9a4a-f8b20298128b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 2,6,6,10-tetramethyl-15-azapentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),13,16(20)-triene-17,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29NO2/c1-21(2)7-5-8-23(4)16(21)6-9-22(3)14-11-15(25)20(26)19-18(14)13(12-24-19)10-17(22)23/h11-12,16-17,24H,5-10H2,1-4H3 |
| InChI Key | QQSKDUQABBXCAA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H29NO2 |
| Molecular Weight | 351.50 g/mol |
| Exact Mass | 351.219829168 g/mol |
| Topological Polar Surface Area (TPSA) | 49.90 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.97 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2,6,6,10-Tetramethyl-15-azapentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),13,16(20)-triene-17,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b33f7290-8442-11ee-a1af-5d6059ea0379.jpg "2D Structure of 2,6,6,10-Tetramethyl-15-azapentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),13,16(20)-triene-17,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7054 | 70.54% |
| Blood Brain Barrier | + | 0.6129 | 61.29% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7467 | 74.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8598 | 85.98% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6996 | 69.96% |
| P-glycoprotein inhibitior | - | 0.5207 | 52.07% |
| P-glycoprotein substrate | - | 0.7216 | 72.16% |
| CYP3A4 substrate | + | 0.6428 | 64.28% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8286 | 82.86% |
| CYP3A4 inhibition | - | 0.5348 | 53.48% |
| CYP2C9 inhibition | + | 0.5294 | 52.94% |
| CYP2C19 inhibition | + | 0.7812 | 78.12% |
| CYP2D6 inhibition | - | 0.7190 | 71.90% |
| CYP1A2 inhibition | + | 0.8156 | 81.56% |
| CYP2C8 inhibition | - | 0.5813 | 58.13% |
| CYP inhibitory promiscuity | + | 0.9226 | 92.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5388 | 53.88% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9325 | 93.25% |
| Skin irritation | - | 0.7235 | 72.35% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8879 | 88.79% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6709 | 67.09% |
| skin sensitisation | - | 0.7471 | 74.71% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6051 | 60.51% |
| Acute Oral Toxicity (c) | III | 0.6042 | 60.42% |
| Estrogen receptor binding | + | 0.6506 | 65.06% |
| Androgen receptor binding | + | 0.6132 | 61.32% |
| Thyroid receptor binding | + | 0.5624 | 56.24% |
| Glucocorticoid receptor binding | + | 0.6992 | 69.92% |
| Aromatase binding | + | 0.6850 | 68.50% |
| PPAR gamma | + | 0.6939 | 69.39% |
| Honey bee toxicity | - | 0.8075 | 80.75% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.18% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.68% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.62% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.49% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.32% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.67% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.15% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.49% | 93.99% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.37% | 93.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.81% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.79% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.30% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.82% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.31% | 85.30% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.58% | 91.03% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.06% | 80.96% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.95% | 96.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.84% | 96.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.64% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.54% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.11% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.59% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.12% | 96.39% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 81.75% | 81.14% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.19% | 95.62% |
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 | 78144758 |
| LOTUS | LTS0094126 |
| wikiData | Q104196104 |