4,7,8,16,16-Pentamethyl-22-azahexacyclo[15.6.1.02,15.03,12.07,12.021,24]tetracosa-1(23),17(24),18,20-tetraen-11-ol
| Internal ID | 0e4f3d69-0806-47cf-9187-7b215fd555f0 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 4,7,8,16,16-pentamethyl-22-azahexacyclo[15.6.1.02,15.03,12.07,12.021,24]tetracosa-1(23),17(24),18,20-tetraen-11-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H39NO/c1-16-11-13-27(5)17(2)9-10-22(30)28(27)14-12-20-24(25(16)28)18-15-29-21-8-6-7-19(23(18)21)26(20,3)4/h6-8,15-17,20,22,24-25,29-30H,9-14H2,1-5H3 |
| InChI Key | TYGWKVZJNJYVND-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H39NO |
| Molecular Weight | 405.60 g/mol |
| Exact Mass | 405.303164868 g/mol |
| Topological Polar Surface Area (TPSA) | 36.00 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.78 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4,7,8,16,16-Pentamethyl-22-azahexacyclo[15.6.1.02,15.03,12.07,12.021,24]tetracosa-1(23),17(24),18,20-tetraen-11-ol](https://plantaedb.com/storage/docs/compounds/2023/11/59ea49c0-8533-11ee-a9c3-c97d522d1953.jpg "2D Structure of 4,7,8,16,16-Pentamethyl-22-azahexacyclo[15.6.1.02,15.03,12.07,12.021,24]tetracosa-1(23),17(24),18,20-tetraen-11-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6424 | 64.24% |
| Blood Brain Barrier | + | 0.5629 | 56.29% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4439 | 44.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8814 | 88.14% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9094 | 90.94% |
| P-glycoprotein inhibitior | - | 0.4819 | 48.19% |
| P-glycoprotein substrate | + | 0.5414 | 54.14% |
| CYP3A4 substrate | + | 0.7216 | 72.16% |
| CYP2C9 substrate | - | 0.7724 | 77.24% |
| CYP2D6 substrate | + | 0.3649 | 36.49% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7440 | 74.40% |
| CYP2C19 inhibition | + | 0.5089 | 50.89% |
| CYP2D6 inhibition | - | 0.8731 | 87.31% |
| CYP1A2 inhibition | + | 0.6227 | 62.27% |
| CYP2C8 inhibition | + | 0.7340 | 73.40% |
| CYP inhibitory promiscuity | + | 0.5299 | 52.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5560 | 55.60% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9683 | 96.83% |
| Skin irritation | - | 0.6977 | 69.77% |
| Skin corrosion | - | 0.8923 | 89.23% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8377 | 83.77% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6603 | 66.03% |
| skin sensitisation | - | 0.7748 | 77.48% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8285 | 82.85% |
| Acute Oral Toxicity (c) | III | 0.6984 | 69.84% |
| Estrogen receptor binding | + | 0.8337 | 83.37% |
| Androgen receptor binding | + | 0.7891 | 78.91% |
| Thyroid receptor binding | + | 0.7487 | 74.87% |
| Glucocorticoid receptor binding | + | 0.7584 | 75.84% |
| Aromatase binding | + | 0.7755 | 77.55% |
| PPAR gamma | - | 0.5889 | 58.89% |
| Honey bee toxicity | - | 0.8856 | 88.56% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9453 | 94.53% |
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 | 98.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.41% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.06% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.87% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.61% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.03% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.48% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.31% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.90% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.70% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.66% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.45% | 92.94% |
| CHEMBL5028 | O14672 | ADAM10 | 84.82% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.63% | 82.69% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.47% | 90.24% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.67% | 96.39% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.24% | 88.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.91% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.07% | 100.00% |
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 | 162846592 |
| LOTUS | LTS0267268 |
| wikiData | Q105267307 |