1-[25-(3,3-Dimethyloxiran-2-yl)-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone
| Internal ID | 695bcce2-1ce3-46fe-8875-d843fa6ebbc8 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Alpha carbolines |
| IUPAC Name | 1-[25-(3,3-dimethyloxiran-2-yl)-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone |
| SMILES (Canonical) | CC(=O)N1CCC23C1N4CCC25C(NC6=CC=CC=C36)NC7=CC=CC(=C57)C4C8C(O8)(C)C |
| SMILES (Isomeric) | CC(=O)N1CCC23C1N4CCC25C(NC6=CC=CC=C36)NC7=CC=CC(=C57)C4C8C(O8)(C)C |
| InChI | InChI=1S/C27H30N4O2/c1-15(32)30-13-11-26-17-8-4-5-9-18(17)28-23-27(26)12-14-31(24(26)30)21(22-25(2,3)33-22)16-7-6-10-19(29-23)20(16)27/h4-10,21-24,28-29H,11-14H2,1-3H3 |
| InChI Key | XJXBCJLZWKPOFG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30N4O2 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.23687621 g/mol |
| Topological Polar Surface Area (TPSA) | 60.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.56 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1-[25-(3,3-Dimethyloxiran-2-yl)-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/ae29f5f0-85a4-11ee-b4d6-0953aa385f36.jpg "2D Structure of 1-[25-(3,3-Dimethyloxiran-2-yl)-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | + | 0.5379 | 53.79% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5372 | 53.72% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8773 | 87.73% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7322 | 73.22% |
| P-glycoprotein inhibitior | + | 0.7479 | 74.79% |
| P-glycoprotein substrate | + | 0.5965 | 59.65% |
| CYP3A4 substrate | + | 0.6723 | 67.23% |
| CYP2C9 substrate | - | 0.5983 | 59.83% |
| CYP2D6 substrate | - | 0.8340 | 83.40% |
| CYP3A4 inhibition | - | 0.6473 | 64.73% |
| CYP2C9 inhibition | - | 0.5511 | 55.11% |
| CYP2C19 inhibition | + | 0.5630 | 56.30% |
| CYP2D6 inhibition | - | 0.7223 | 72.23% |
| CYP1A2 inhibition | - | 0.6933 | 69.33% |
| CYP2C8 inhibition | - | 0.5681 | 56.81% |
| CYP inhibitory promiscuity | + | 0.6588 | 65.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6607 | 66.07% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9840 | 98.40% |
| Skin irritation | - | 0.7911 | 79.11% |
| Skin corrosion | - | 0.9240 | 92.40% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8875 | 88.75% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8478 | 84.78% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7046 | 70.46% |
| Acute Oral Toxicity (c) | III | 0.5335 | 53.35% |
| Estrogen receptor binding | + | 0.8117 | 81.17% |
| Androgen receptor binding | + | 0.7732 | 77.32% |
| Thyroid receptor binding | + | 0.6147 | 61.47% |
| Glucocorticoid receptor binding | + | 0.6891 | 68.91% |
| Aromatase binding | + | 0.5779 | 57.79% |
| PPAR gamma | + | 0.6468 | 64.68% |
| Honey bee toxicity | - | 0.8973 | 89.73% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9509 | 95.09% |
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 | 98.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.50% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 90.70% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.06% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.96% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.81% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.39% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.09% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.41% | 94.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.05% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.40% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.77% | 93.03% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.09% | 96.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.98% | 91.19% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.95% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.59% | 96.39% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.06% | 92.97% |
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 | 162973969 |
| LOTUS | LTS0009261 |
| wikiData | Q105329284 |