4-Chloro-3-ethenyl-2-isocyano-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione
| Internal ID | dcc15acb-0d08-4c83-8805-43548669a4f2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 4-chloro-3-ethenyl-2-isocyano-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H21ClN2O2/c1-7-21(4)15(23)11-13-18(26)22(21,24-5)12-9-8-10-14-16(12)17(20(13,2)3)19(27)25(14)6/h7-11,13,17H,1H2,2-4,6H3 |
| InChI Key | XIXVXXYJRITWPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H21ClN2O2 |
| Molecular Weight | 380.90 g/mol |
| Exact Mass | 380.1291556 g/mol |
| Topological Polar Surface Area (TPSA) | 41.70 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-Chloro-3-ethenyl-2-isocyano-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5ce509f0-862e-11ee-bfa0-a90c7d926123.jpg "2D Structure of 4-Chloro-3-ethenyl-2-isocyano-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9356 | 93.56% |
| Caco-2 | + | 0.5345 | 53.45% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6266 | 62.66% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.8523 | 85.23% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6171 | 61.71% |
| P-glycoprotein inhibitior | - | 0.6708 | 67.08% |
| P-glycoprotein substrate | - | 0.6541 | 65.41% |
| CYP3A4 substrate | + | 0.6730 | 67.30% |
| CYP2C9 substrate | - | 0.5986 | 59.86% |
| CYP2D6 substrate | - | 0.8589 | 85.89% |
| CYP3A4 inhibition | + | 0.6875 | 68.75% |
| CYP2C9 inhibition | + | 0.5517 | 55.17% |
| CYP2C19 inhibition | + | 0.6472 | 64.72% |
| CYP2D6 inhibition | - | 0.8105 | 81.05% |
| CYP1A2 inhibition | - | 0.5305 | 53.05% |
| CYP2C8 inhibition | - | 0.6061 | 60.61% |
| CYP inhibitory promiscuity | + | 0.8523 | 85.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6538 | 65.38% |
| Carcinogenicity (trinary) | Non-required | 0.4120 | 41.20% |
| Eye corrosion | - | 0.9750 | 97.50% |
| Eye irritation | - | 0.9491 | 94.91% |
| Skin irritation | - | 0.7763 | 77.63% |
| Skin corrosion | - | 0.9053 | 90.53% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5385 | 53.85% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6405 | 64.05% |
| skin sensitisation | - | 0.8425 | 84.25% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7326 | 73.26% |
| Nephrotoxicity | + | 0.7214 | 72.14% |
| Acute Oral Toxicity (c) | III | 0.5831 | 58.31% |
| Estrogen receptor binding | + | 0.6658 | 66.58% |
| Androgen receptor binding | + | 0.7178 | 71.78% |
| Thyroid receptor binding | + | 0.6834 | 68.34% |
| Glucocorticoid receptor binding | + | 0.7054 | 70.54% |
| Aromatase binding | + | 0.6329 | 63.29% |
| PPAR gamma | + | 0.7397 | 73.97% |
| Honey bee toxicity | - | 0.7702 | 77.02% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9843 | 98.43% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.55% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.30% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.13% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.45% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.96% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.77% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.91% | 96.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.61% | 95.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.45% | 93.40% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.19% | 93.03% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.10% | 95.88% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.03% | 82.69% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.76% | 93.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.57% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.04% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74026700 |
| LOTUS | LTS0268248 |
| wikiData | Q104201028 |