4-Chloro-3-ethenyl-2-isothiocyanato-3,7,7-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione
| Internal ID | a5fc5aeb-e89c-4520-b823-343723a8bcf1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 4-chloro-3-ethenyl-2-isothiocyanato-3,7,7-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione |
| SMILES (Canonical) | CC1(C2C=C(C(C(C2=O)(C3=C4C1C(=O)NC4=CC=C3)N=C=S)(C)C=C)Cl)C |
| SMILES (Isomeric) | CC1(C2C=C(C(C(C2=O)(C3=C4C1C(=O)NC4=CC=C3)N=C=S)(C)C=C)Cl)C |
| InChI | InChI=1S/C21H19ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-9,12,16H,1H2,2-4H3,(H,24,26) |
| InChI Key | AVHUCHOOGRXBJM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H19ClN2O2S |
| Molecular Weight | 398.90 g/mol |
| Exact Mass | 398.0855767 g/mol |
| Topological Polar Surface Area (TPSA) | 90.60 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-Chloro-3-ethenyl-2-isothiocyanato-3,7,7-trimethyl-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/2023/11/0b7311d0-8270-11ee-9b3d-2b6572a708e7.jpg "2D Structure of 4-Chloro-3-ethenyl-2-isothiocyanato-3,7,7-trimethyl-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 | + | 0.9883 | 98.83% |
| Caco-2 | - | 0.6173 | 61.73% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5411 | 54.11% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.8739 | 87.39% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7456 | 74.56% |
| P-glycoprotein inhibitior | - | 0.6296 | 62.96% |
| P-glycoprotein substrate | - | 0.6329 | 63.29% |
| CYP3A4 substrate | + | 0.6812 | 68.12% |
| CYP2C9 substrate | + | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | + | 0.7646 | 76.46% |
| CYP2C9 inhibition | + | 0.6301 | 63.01% |
| CYP2C19 inhibition | + | 0.7488 | 74.88% |
| CYP2D6 inhibition | - | 0.8446 | 84.46% |
| CYP1A2 inhibition | + | 0.5763 | 57.63% |
| CYP2C8 inhibition | + | 0.5068 | 50.68% |
| CYP inhibitory promiscuity | + | 0.9654 | 96.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5643 | 56.43% |
| Carcinogenicity (trinary) | Non-required | 0.4427 | 44.27% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | - | 0.9737 | 97.37% |
| Skin irritation | - | 0.7540 | 75.40% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7449 | 74.49% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8108 | 81.08% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7300 | 73.00% |
| Acute Oral Toxicity (c) | III | 0.5893 | 58.93% |
| Estrogen receptor binding | + | 0.6788 | 67.88% |
| Androgen receptor binding | + | 0.7326 | 73.26% |
| Thyroid receptor binding | + | 0.7267 | 72.67% |
| Glucocorticoid receptor binding | + | 0.7853 | 78.53% |
| Aromatase binding | + | 0.6737 | 67.37% |
| PPAR gamma | + | 0.8515 | 85.15% |
| Honey bee toxicity | - | 0.6260 | 62.60% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.96% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.44% | 95.56% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 90.51% | 96.42% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.71% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.61% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.91% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.83% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.74% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.85% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.81% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.24% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.53% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.02% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.40% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.34% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.15% | 94.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.75% | 94.73% |
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 | 85102646 |
| LOTUS | LTS0238363 |
| wikiData | Q103816463 |