1-[25-(3,3-Dimethyloxiran-2-yl)-15-methyl-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]butan-1-one
| Internal ID | 542462dc-d43e-4cce-bd39-3225203e2d6a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Alpha carbolines |
| IUPAC Name | 1-[25-(3,3-dimethyloxiran-2-yl)-15-methyl-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]butan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H36N4O2/c1-5-9-22(35)33-16-14-29-19-11-6-7-12-20(19)31-26-30(29)15-17-34(27(29)33)24(25-28(2,3)36-25)18-10-8-13-21(23(18)30)32(26)4/h6-8,10-13,24-27,31H,5,9,14-17H2,1-4H3 |
| InChI Key | RMGREFLDMCGIFA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36N4O2 |
| Molecular Weight | 484.60 g/mol |
| Exact Mass | 484.28382640 g/mol |
| Topological Polar Surface Area (TPSA) | 51.40 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-[25-(3,3-Dimethyloxiran-2-yl)-15-methyl-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]butan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/97aaf4d0-7f41-11ee-862d-191024516cd3.jpg "2D Structure of 1-[25-(3,3-Dimethyloxiran-2-yl)-15-methyl-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]butan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | + | 0.5193 | 51.93% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6586 | 65.86% |
| OATP2B1 inhibitior | - | 0.7093 | 70.93% |
| OATP1B1 inhibitior | + | 0.8225 | 82.25% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9642 | 96.42% |
| P-glycoprotein inhibitior | + | 0.8850 | 88.50% |
| P-glycoprotein substrate | + | 0.7652 | 76.52% |
| CYP3A4 substrate | + | 0.7007 | 70.07% |
| CYP2C9 substrate | - | 0.5983 | 59.83% |
| CYP2D6 substrate | - | 0.8340 | 83.40% |
| CYP3A4 inhibition | - | 0.5624 | 56.24% |
| CYP2C9 inhibition | + | 0.5070 | 50.70% |
| CYP2C19 inhibition | + | 0.5372 | 53.72% |
| CYP2D6 inhibition | - | 0.7451 | 74.51% |
| CYP1A2 inhibition | - | 0.6506 | 65.06% |
| CYP2C8 inhibition | + | 0.5710 | 57.10% |
| CYP inhibitory promiscuity | + | 0.5802 | 58.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6582 | 65.82% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9799 | 97.99% |
| Skin irritation | - | 0.8038 | 80.38% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8084 | 80.84% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8509 | 85.09% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5190 | 51.90% |
| Acute Oral Toxicity (c) | III | 0.5373 | 53.73% |
| Estrogen receptor binding | + | 0.8176 | 81.76% |
| Androgen receptor binding | + | 0.7597 | 75.97% |
| Thyroid receptor binding | + | 0.6106 | 61.06% |
| Glucocorticoid receptor binding | + | 0.7534 | 75.34% |
| Aromatase binding | + | 0.6323 | 63.23% |
| PPAR gamma | + | 0.6753 | 67.53% |
| Honey bee toxicity | - | 0.8878 | 88.78% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8892 | 88.92% |
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 | 99.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.41% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.19% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.56% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.58% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 89.25% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.19% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.72% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.05% | 95.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.73% | 97.50% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 85.01% | 85.83% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.53% | 94.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.96% | 93.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.95% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.72% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.41% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.27% | 88.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.11% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.96% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.82% | 100.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.42% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 45782877 |
| LOTUS | LTS0245316 |
| wikiData | Q105240765 |