(2S,3R,7R,8S,14S,17S)-15-methyl-1,15-diazapentacyclo[12.3.1.13,17.18,12.02,7]icos-12(20)-ene-6,9-dione
| Internal ID | f6e73ca4-b5ad-48d8-913b-978700118c06 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | (2S,3R,7R,8S,14S,17S)-15-methyl-1,15-diazapentacyclo[12.3.1.13,17.18,12.02,7]icos-12(20)-ene-6,9-dione |
| SMILES (Canonical) | CN1CC2CC3CCC(=O)C4C3N2CC1CC5=CC4C(=O)CC5 |
| SMILES (Isomeric) | CN1C[C@@H]2C[C@H]3CCC(=O)[C@H]4[C@H]3N2C[C@@H]1CC5=C[C@@H]4C(=O)CC5 |
| InChI | InChI=1S/C19H26N2O2/c1-20-9-14-8-12-3-5-17(23)18-15-7-11(2-4-16(15)22)6-13(20)10-21(14)19(12)18/h7,12-15,18-19H,2-6,8-10H2,1H3/t12-,13+,14+,15-,18+,19+/m1/s1 |
| InChI Key | UFKNDVKQCSBIQE-ODWBRZHOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26N2O2 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.199428076 g/mol |
| Topological Polar Surface Area (TPSA) | 40.60 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (2S,3R,7R,8S,14S,17S)-15-methyl-1,15-diazapentacyclo[12.3.1.13,17.18,12.02,7]icos-12(20)-ene-6,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b5199050-83ce-11ee-b230-07f312258358.jpg "2D Structure of (2S,3R,7R,8S,14S,17S)-15-methyl-1,15-diazapentacyclo[12.3.1.13,17.18,12.02,7]icos-12(20)-ene-6,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.8202 | 82.02% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6646 | 66.46% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9163 | 91.63% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7514 | 75.14% |
| P-glycoprotein inhibitior | - | 0.7979 | 79.79% |
| P-glycoprotein substrate | + | 0.5872 | 58.72% |
| CYP3A4 substrate | + | 0.5796 | 57.96% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | + | 0.4849 | 48.49% |
| CYP3A4 inhibition | - | 0.9375 | 93.75% |
| CYP2C9 inhibition | - | 0.9070 | 90.70% |
| CYP2C19 inhibition | - | 0.9001 | 90.01% |
| CYP2D6 inhibition | - | 0.7443 | 74.43% |
| CYP1A2 inhibition | - | 0.7699 | 76.99% |
| CYP2C8 inhibition | - | 0.8869 | 88.69% |
| CYP inhibitory promiscuity | - | 0.9214 | 92.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5553 | 55.53% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | - | 0.9358 | 93.58% |
| Skin irritation | - | 0.7148 | 71.48% |
| Skin corrosion | - | 0.8697 | 86.97% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7249 | 72.49% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6534 | 65.34% |
| skin sensitisation | - | 0.8509 | 85.09% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5132 | 51.32% |
| Acute Oral Toxicity (c) | III | 0.6571 | 65.71% |
| Estrogen receptor binding | - | 0.5734 | 57.34% |
| Androgen receptor binding | - | 0.5262 | 52.62% |
| Thyroid receptor binding | - | 0.6643 | 66.43% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.8252 | 82.52% |
| PPAR gamma | - | 0.8593 | 85.93% |
| Honey bee toxicity | - | 0.8006 | 80.06% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4663 | 46.63% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.40% | 83.82% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.97% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.01% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.50% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.61% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.54% | 98.95% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 88.54% | 91.76% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.65% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.61% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.37% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.61% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.32% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.57% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.00% | 96.43% |
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 | 163093770 |
| LOTUS | LTS0115352 |
| wikiData | Q105271913 |