3-[(1R,2S,3S,4S,6R)-4-chloro-3-ethenyl-2-isothiocyanato-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole
| Internal ID | f9eac81c-fc03-409a-a09f-fe80afa56b93 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 3-[(1R,2S,3S,4S,6R)-4-chloro-3-ethenyl-2-isothiocyanato-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H23ClN2S/c1-5-21(4)18(22)10-15(13(2)3)19(20(21)24-12-25)16-11-23-17-9-7-6-8-14(16)17/h5-9,11,15,18-20,23H,1-2,10H2,3-4H3/t15-,18-,19+,20-,21+/m0/s1 |
| InChI Key | GRQUFNAGGOBDNI-FARZLIQASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H23ClN2S |
| Molecular Weight | 370.90 g/mol |
| Exact Mass | 370.1270476 g/mol |
| Topological Polar Surface Area (TPSA) | 60.20 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.12 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[(1R,2S,3S,4S,6R)-4-chloro-3-ethenyl-2-isothiocyanato-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole](https://plantaedb.com/storage/docs/compounds/2023/11/91a504e0-85e7-11ee-902b-1fe3d7034f47.jpg "2D Structure of 3-[(1R,2S,3S,4S,6R)-4-chloro-3-ethenyl-2-isothiocyanato-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | - | 0.6003 | 60.03% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.8006 | 80.06% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8493 | 84.93% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6466 | 64.66% |
| P-glycoprotein inhibitior | - | 0.5933 | 59.33% |
| P-glycoprotein substrate | + | 0.5165 | 51.65% |
| CYP3A4 substrate | + | 0.6672 | 66.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7177 | 71.77% |
| CYP3A4 inhibition | + | 0.7087 | 70.87% |
| CYP2C9 inhibition | + | 0.5408 | 54.08% |
| CYP2C19 inhibition | + | 0.7229 | 72.29% |
| CYP2D6 inhibition | - | 0.8182 | 81.82% |
| CYP1A2 inhibition | + | 0.6880 | 68.80% |
| CYP2C8 inhibition | + | 0.6807 | 68.07% |
| CYP inhibitory promiscuity | + | 0.9698 | 96.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6319 | 63.19% |
| Carcinogenicity (trinary) | Non-required | 0.6307 | 63.07% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.9801 | 98.01% |
| Skin irritation | - | 0.7143 | 71.43% |
| Skin corrosion | - | 0.9075 | 90.75% |
| Ames mutagenesis | - | 0.5578 | 55.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8987 | 89.87% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5159 | 51.59% |
| skin sensitisation | - | 0.6996 | 69.96% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6057 | 60.57% |
| Acute Oral Toxicity (c) | III | 0.4809 | 48.09% |
| Estrogen receptor binding | + | 0.8311 | 83.11% |
| Androgen receptor binding | + | 0.6687 | 66.87% |
| Thyroid receptor binding | + | 0.7587 | 75.87% |
| Glucocorticoid receptor binding | + | 0.6724 | 67.24% |
| Aromatase binding | + | 0.7898 | 78.98% |
| PPAR gamma | + | 0.6595 | 65.95% |
| Honey bee toxicity | - | 0.5659 | 56.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.95% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.50% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.53% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.17% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.17% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.45% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.16% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.02% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.74% | 90.17% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 85.69% | 96.06% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.69% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.23% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.12% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.00% | 97.09% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.61% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.36% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.26% | 97.79% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.18% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583383 |
| LOTUS | LTS0243849 |
| wikiData | Q75059798 |