4-Ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-5-ol
| Internal ID | ded4c326-9ca5-4fe3-bba4-9de2fa23cc02 |
| 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-tetraen-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24N2OS/c1-5-21(4)16(24)9-14-18(19(21)23-11-25)12-10-22-15-8-6-7-13(17(12)15)20(14,2)3/h5-8,10,14,16,18-19,22,24H,1,9H2,2-4H3 |
| InChI Key | NUQRVLVXINMDRL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2OS |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.16093457 g/mol |
| Topological Polar Surface Area (TPSA) | 80.50 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| 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-tetraen-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/d1095540-816a-11ee-bc12-6b5a7b4f481b.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-tetraen-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | - | 0.6500 | 65.00% |
| Blood Brain Barrier | + | 0.7379 | 73.79% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4150 | 41.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8876 | 88.76% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5708 | 57.08% |
| P-glycoprotein inhibitior | - | 0.7643 | 76.43% |
| P-glycoprotein substrate | - | 0.5278 | 52.78% |
| CYP3A4 substrate | + | 0.6722 | 67.22% |
| CYP2C9 substrate | - | 0.6330 | 63.30% |
| CYP2D6 substrate | - | 0.6656 | 66.56% |
| CYP3A4 inhibition | + | 0.7384 | 73.84% |
| CYP2C9 inhibition | - | 0.5216 | 52.16% |
| CYP2C19 inhibition | + | 0.6787 | 67.87% |
| CYP2D6 inhibition | - | 0.8136 | 81.36% |
| CYP1A2 inhibition | + | 0.5469 | 54.69% |
| CYP2C8 inhibition | + | 0.6492 | 64.92% |
| CYP inhibitory promiscuity | + | 0.8562 | 85.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7638 | 76.38% |
| Carcinogenicity (trinary) | Non-required | 0.4465 | 44.65% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9769 | 97.69% |
| Skin irritation | - | 0.7489 | 74.89% |
| Skin corrosion | - | 0.8976 | 89.76% |
| Ames mutagenesis | + | 0.7046 | 70.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3930 | 39.30% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5389 | 53.89% |
| skin sensitisation | - | 0.7360 | 73.60% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5876 | 58.76% |
| Acute Oral Toxicity (c) | III | 0.5749 | 57.49% |
| Estrogen receptor binding | + | 0.6858 | 68.58% |
| Androgen receptor binding | + | 0.6265 | 62.65% |
| Thyroid receptor binding | + | 0.7191 | 71.91% |
| Glucocorticoid receptor binding | + | 0.6234 | 62.34% |
| Aromatase binding | + | 0.5893 | 58.93% |
| PPAR gamma | + | 0.5895 | 58.95% |
| Honey bee toxicity | - | 0.7340 | 73.40% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9463 | 94.63% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.77% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 96.40% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.88% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.43% | 97.09% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 90.04% | 96.06% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.97% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.69% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.50% | 95.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.76% | 94.62% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.37% | 96.39% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.72% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.51% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.57% | 89.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 84.55% | 95.51% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.13% | 90.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.86% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 82.90% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.78% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.60% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.61% | 98.95% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.91% | 83.10% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.79% | 95.88% |
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 | 14650256 |
| LOTUS | LTS0238251 |
| wikiData | Q104180035 |