4-Ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene
| Internal ID | 47d4aa90-a173-481b-ac5d-855bdec5fc0f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene |
| SMILES (Canonical) | CC1(C2CCC(C(C2C3=CNC4=CC=CC1=C43)N=C=S)(C)C=C)C |
| SMILES (Isomeric) | CC1(C2CCC(C(C2C3=CNC4=CC=CC1=C43)N=C=S)(C)C=C)C |
| InChI | InChI=1S/C21H24N2S/c1-5-21(4)10-9-15-18(19(21)23-12-24)13-11-22-16-8-6-7-14(17(13)16)20(15,2)3/h5-8,11,15,18-19,22H,1,9-10H2,2-4H3 |
| InChI Key | IFJQNMZCVDODPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2S |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.16601995 g/mol |
| Topological Polar Surface Area (TPSA) | 60.20 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.62 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-Ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene](https://plantaedb.com/storage/docs/compounds/2023/11/73932900-7f87-11ee-b2e4-ed5a9f66d236.jpg "2D Structure of 4-Ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | - | 0.5179 | 51.79% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4599 | 45.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8826 | 88.26% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5446 | 54.46% |
| P-glycoprotein inhibitior | - | 0.7065 | 70.65% |
| P-glycoprotein substrate | - | 0.5881 | 58.81% |
| CYP3A4 substrate | + | 0.6827 | 68.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6889 | 68.89% |
| CYP3A4 inhibition | + | 0.6861 | 68.61% |
| CYP2C9 inhibition | - | 0.5916 | 59.16% |
| CYP2C19 inhibition | + | 0.6423 | 64.23% |
| CYP2D6 inhibition | - | 0.8031 | 80.31% |
| CYP1A2 inhibition | + | 0.5656 | 56.56% |
| CYP2C8 inhibition | + | 0.6876 | 68.76% |
| CYP inhibitory promiscuity | + | 0.9195 | 91.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5081 | 50.81% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9879 | 98.79% |
| Skin irritation | - | 0.6881 | 68.81% |
| Skin corrosion | - | 0.8681 | 86.81% |
| Ames mutagenesis | + | 0.6030 | 60.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7996 | 79.96% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | - | 0.6353 | 63.53% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6617 | 66.17% |
| Acute Oral Toxicity (c) | III | 0.5806 | 58.06% |
| Estrogen receptor binding | + | 0.7192 | 71.92% |
| Androgen receptor binding | + | 0.6240 | 62.40% |
| Thyroid receptor binding | + | 0.7680 | 76.80% |
| Glucocorticoid receptor binding | + | 0.6628 | 66.28% |
| Aromatase binding | + | 0.6265 | 62.65% |
| PPAR gamma | + | 0.5777 | 57.77% |
| Honey bee toxicity | - | 0.7688 | 76.88% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 96.41% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.33% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 94.85% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.64% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.72% | 96.09% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 92.16% | 96.42% |
| CHEMBL228 | P31645 | Serotonin transporter | 92.03% | 95.51% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.64% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.91% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.88% | 95.89% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 88.75% | 96.06% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.29% | 85.30% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.48% | 95.88% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.94% | 88.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.24% | 90.24% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.14% | 94.62% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.11% | 96.39% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.03% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.99% | 94.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.49% | 93.99% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.27% | 80.96% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.11% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.68% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.66% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.34% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.02% | 97.79% |
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 | 14335199 |
| LOTUS | LTS0246411 |
| wikiData | Q104168740 |