4-Chloro-3-ethenyl-2-isothiocyanato-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 | 04f633ee-4071-429b-b8ff-4c36f4beb30d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 4-chloro-3-ethenyl-2-isothiocyanato-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/C22H21ClN2O2S/c1-6-21(4)15(23)10-13-18(26)22(21,24-11-28)12-8-7-9-14-16(12)17(20(13,2)3)19(27)25(14)5/h6-10,13,17H,1H2,2-5H3 |
| InChI Key | ULCGNHFUBLOLRR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H21ClN2O2S |
| Molecular Weight | 412.90 g/mol |
| Exact Mass | 412.1012268 g/mol |
| Topological Polar Surface Area (TPSA) | 81.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-Chloro-3-ethenyl-2-isothiocyanato-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/2023/11/5279efe0-808b-11ee-9188-194ef294ed7f.jpg "2D Structure of 4-Chloro-3-ethenyl-2-isothiocyanato-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 | + | 0.9649 | 96.49% |
| Caco-2 | - | 0.5188 | 51.88% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5055 | 50.55% |
| OATP2B1 inhibitior | - | 0.8503 | 85.03% |
| OATP1B1 inhibitior | + | 0.8394 | 83.94% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5533 | 55.33% |
| P-glycoprotein inhibitior | - | 0.5778 | 57.78% |
| P-glycoprotein substrate | - | 0.6502 | 65.02% |
| CYP3A4 substrate | + | 0.6850 | 68.50% |
| CYP2C9 substrate | + | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | + | 0.8261 | 82.61% |
| CYP2C9 inhibition | + | 0.6006 | 60.06% |
| CYP2C19 inhibition | + | 0.7082 | 70.82% |
| CYP2D6 inhibition | - | 0.8382 | 83.82% |
| CYP1A2 inhibition | + | 0.5135 | 51.35% |
| CYP2C8 inhibition | - | 0.5901 | 59.01% |
| CYP inhibitory promiscuity | + | 0.9535 | 95.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.4853 | 48.53% |
| Eye corrosion | - | 0.9734 | 97.34% |
| Eye irritation | - | 0.9644 | 96.44% |
| Skin irritation | - | 0.7511 | 75.11% |
| Skin corrosion | - | 0.9048 | 90.48% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6396 | 63.96% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6276 | 62.76% |
| skin sensitisation | - | 0.8188 | 81.88% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7701 | 77.01% |
| Nephrotoxicity | + | 0.7173 | 71.73% |
| Acute Oral Toxicity (c) | III | 0.5999 | 59.99% |
| Estrogen receptor binding | + | 0.7255 | 72.55% |
| Androgen receptor binding | + | 0.7122 | 71.22% |
| Thyroid receptor binding | + | 0.7232 | 72.32% |
| Glucocorticoid receptor binding | + | 0.7371 | 73.71% |
| Aromatase binding | + | 0.6495 | 64.95% |
| PPAR gamma | + | 0.7616 | 76.16% |
| Honey bee toxicity | - | 0.6187 | 61.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.46% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.58% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.51% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.31% | 94.45% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 89.66% | 96.42% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.23% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.71% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.37% | 93.40% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.10% | 82.69% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.85% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.37% | 96.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.54% | 95.62% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.50% | 95.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.69% | 90.17% |
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 | 74026701 |
| LOTUS | LTS0185403 |
| wikiData | Q104198331 |