(1R,15S,16S,21S)-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-2,4,6,8,10,12,17,19-octaene
| Internal ID | 12773f3a-85a4-4e83-99e1-38576081e8fb |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (1R,15S,16S,21S)-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-2,4,6,8,10,12,17,19-octaene |
| SMILES (Canonical) | C1CC2C3C=CC=NC3C1C4=C5C(=C6C=CC=CC6=N5)C=CN24 |
| SMILES (Isomeric) | C1C[C@H]2[C@@H]3C=CC=N[C@@H]3[C@@H]1C4=C5C(=C6C=CC=CC6=N5)C=CN24 |
| InChI | InChI=1S/C20H17N3/c1-2-6-16-12(4-1)13-9-11-23-17-8-7-15(20(23)19(13)22-16)18-14(17)5-3-10-21-18/h1-6,9-11,14-15,17-18H,7-8H2/t14-,15+,17-,18-/m0/s1 |
| InChI Key | IJUPATPRPWEWEG-MVJTYMMSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H17N3 |
| Molecular Weight | 299.40 g/mol |
| Exact Mass | 299.142247555 g/mol |
| Topological Polar Surface Area (TPSA) | 30.20 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,15S,16S,21S)-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-2,4,6,8,10,12,17,19-octaene](https://plantaedb.com/storage/docs/compounds/2023/11/59c428d0-858b-11ee-bd91-d797565dcf77.jpg "2D Structure of (1R,15S,16S,21S)-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-2,4,6,8,10,12,17,19-octaene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.6979 | 69.79% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4158 | 41.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9019 | 90.19% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.6931 | 69.31% |
| BSEP inhibitior | + | 0.7313 | 73.13% |
| P-glycoprotein inhibitior | - | 0.6020 | 60.20% |
| P-glycoprotein substrate | - | 0.6459 | 64.59% |
| CYP3A4 substrate | + | 0.5904 | 59.04% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.8473 | 84.73% |
| CYP3A4 inhibition | - | 0.6863 | 68.63% |
| CYP2C9 inhibition | - | 0.5639 | 56.39% |
| CYP2C19 inhibition | - | 0.7282 | 72.82% |
| CYP2D6 inhibition | - | 0.5553 | 55.53% |
| CYP1A2 inhibition | + | 0.8490 | 84.90% |
| CYP2C8 inhibition | + | 0.6684 | 66.84% |
| CYP inhibitory promiscuity | + | 0.8798 | 87.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6450 | 64.50% |
| Eye corrosion | - | 0.9379 | 93.79% |
| Eye irritation | - | 0.9959 | 99.59% |
| Skin irritation | + | 0.5769 | 57.69% |
| Skin corrosion | - | 0.7956 | 79.56% |
| Ames mutagenesis | + | 0.6992 | 69.92% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7438 | 74.38% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7710 | 77.10% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4879 | 48.79% |
| Acute Oral Toxicity (c) | III | 0.4711 | 47.11% |
| Estrogen receptor binding | + | 0.9450 | 94.50% |
| Androgen receptor binding | + | 0.8204 | 82.04% |
| Thyroid receptor binding | + | 0.7102 | 71.02% |
| Glucocorticoid receptor binding | + | 0.6262 | 62.62% |
| Aromatase binding | + | 0.8206 | 82.06% |
| PPAR gamma | + | 0.6537 | 65.37% |
| Honey bee toxicity | - | 0.8446 | 84.46% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.5210 | 52.10% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.47% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.85% | 96.09% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 90.13% | 96.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.30% | 99.23% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 88.97% | 98.46% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.35% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.95% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.26% | 91.11% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.79% | 96.67% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.53% | 95.83% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.21% | 85.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.63% | 95.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.39% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.24% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.23% | 94.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.63% | 97.64% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.20% | 92.67% |
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 | 163185389 |
| LOTUS | LTS0232732 |
| wikiData | Q105114144 |