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]propan-1-one
| Internal ID | 28b4f170-8031-41fa-9e3f-6dd2032dc50b |
| 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]propan-1-one |
| SMILES (Canonical) | CCC(=O)N1CCC23C1N4CCC25C(NC6=CC=CC=C36)N(C7=CC=CC(=C57)C4C8C(O8)(C)C)C |
| SMILES (Isomeric) | CCC(=O)N1CCC23C1N4CCC25C(NC6=CC=CC=C36)N(C7=CC=CC(=C57)C4C8C(O8)(C)C)C |
| InChI | InChI=1S/C29H34N4O2/c1-5-21(34)32-15-13-28-18-10-6-7-11-19(18)30-25-29(28)14-16-33(26(28)32)23(24-27(2,3)35-24)17-9-8-12-20(22(17)29)31(25)4/h6-12,23-26,30H,5,13-16H2,1-4H3 |
| InChI Key | OMFQPKNORYZBSJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34N4O2 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.26817634 g/mol |
| Topological Polar Surface Area (TPSA) | 51.40 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 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]propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/34941b50-8572-11ee-80c3-9174f1aa3a8e.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]propan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9789 | 97.89% |
| Caco-2 | + | 0.5819 | 58.19% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6910 | 69.10% |
| OATP2B1 inhibitior | - | 0.8503 | 85.03% |
| OATP1B1 inhibitior | + | 0.8397 | 83.97% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8641 | 86.41% |
| P-glycoprotein inhibitior | + | 0.8527 | 85.27% |
| P-glycoprotein substrate | + | 0.7295 | 72.95% |
| CYP3A4 substrate | + | 0.6992 | 69.92% |
| CYP2C9 substrate | - | 0.5983 | 59.83% |
| CYP2D6 substrate | - | 0.8340 | 83.40% |
| CYP3A4 inhibition | - | 0.5560 | 55.60% |
| CYP2C9 inhibition | - | 0.5054 | 50.54% |
| CYP2C19 inhibition | + | 0.5369 | 53.69% |
| CYP2D6 inhibition | - | 0.7483 | 74.83% |
| CYP1A2 inhibition | - | 0.6552 | 65.52% |
| CYP2C8 inhibition | + | 0.5414 | 54.14% |
| CYP inhibitory promiscuity | + | 0.6051 | 60.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6598 | 65.98% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9811 | 98.11% |
| Skin irritation | - | 0.8062 | 80.62% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8406 | 84.06% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8514 | 85.14% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5078 | 50.78% |
| Acute Oral Toxicity (c) | III | 0.5372 | 53.72% |
| Estrogen receptor binding | + | 0.8185 | 81.85% |
| Androgen receptor binding | + | 0.7632 | 76.32% |
| Thyroid receptor binding | + | 0.6368 | 63.68% |
| Glucocorticoid receptor binding | + | 0.6982 | 69.82% |
| Aromatase binding | + | 0.6141 | 61.41% |
| PPAR gamma | + | 0.6466 | 64.66% |
| Honey bee toxicity | - | 0.8936 | 89.36% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8070 | 80.70% |
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 | 99.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.47% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.20% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.74% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 90.00% | 97.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.62% | 95.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.75% | 97.50% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 84.12% | 85.83% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.87% | 96.39% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.77% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.65% | 91.11% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.47% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.44% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.36% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.29% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.29% | 94.75% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.41% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.42% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.31% | 93.04% |
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 | 72963209 |
| LOTUS | LTS0149408 |
| wikiData | Q105194314 |