(1S,2R,5R,8R)-1-isothiocyanato-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane
| Internal ID | 2a34118c-cf6f-48af-be78-a364d82f3e1e |
| Taxonomy | Organosulfur compounds > Isothiocyanates |
| IUPAC Name | (1S,2R,5R,8R)-1-isothiocyanato-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane |
| SMILES (Canonical) | CC1(CC2C1CCC3(CCCC2(C3)N=C=S)C)C |
| SMILES (Isomeric) | C[C@]12CCC[C@](C1)([C@@H]3CC([C@@H]3CC2)(C)C)N=C=S |
| InChI | InChI=1S/C16H25NS/c1-14(2)9-13-12(14)5-8-15(3)6-4-7-16(13,10-15)17-11-18/h12-13H,4-10H2,1-3H3/t12-,13-,15-,16+/m1/s1 |
| InChI Key | DAZOUEIRWBZBJQ-XOUADPBQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H25NS |
| Molecular Weight | 263.40 g/mol |
| Exact Mass | 263.17077098 g/mol |
| Topological Polar Surface Area (TPSA) | 44.40 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5R,8R)-1-isothiocyanato-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane](https://plantaedb.com/storage/docs/compounds/2023/11/1s2r5r8r-1-isothiocyanato-448-trimethyltricyclo631025dodecane.jpg "2D Structure of (1S,2R,5R,8R)-1-isothiocyanato-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | + | 0.7546 | 75.46% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.7620 | 76.20% |
| OATP2B1 inhibitior | - | 0.8488 | 84.88% |
| OATP1B1 inhibitior | + | 0.9184 | 91.84% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8464 | 84.64% |
| P-glycoprotein inhibitior | - | 0.8888 | 88.88% |
| P-glycoprotein substrate | - | 0.8790 | 87.90% |
| CYP3A4 substrate | + | 0.6064 | 60.64% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.7102 | 71.02% |
| CYP3A4 inhibition | - | 0.8605 | 86.05% |
| CYP2C9 inhibition | - | 0.8409 | 84.09% |
| CYP2C19 inhibition | - | 0.7694 | 76.94% |
| CYP2D6 inhibition | - | 0.8910 | 89.10% |
| CYP1A2 inhibition | - | 0.7795 | 77.95% |
| CYP2C8 inhibition | - | 0.7025 | 70.25% |
| CYP inhibitory promiscuity | - | 0.7740 | 77.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6242 | 62.42% |
| Eye corrosion | - | 0.8487 | 84.87% |
| Eye irritation | - | 0.6483 | 64.83% |
| Skin irritation | - | 0.5698 | 56.98% |
| Skin corrosion | - | 0.6130 | 61.30% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5542 | 55.42% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5869 | 58.69% |
| skin sensitisation | - | 0.5936 | 59.36% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5393 | 53.93% |
| Acute Oral Toxicity (c) | III | 0.5864 | 58.64% |
| Estrogen receptor binding | + | 0.6492 | 64.92% |
| Androgen receptor binding | + | 0.6482 | 64.82% |
| Thyroid receptor binding | + | 0.5657 | 56.57% |
| Glucocorticoid receptor binding | - | 0.6836 | 68.36% |
| Aromatase binding | + | 0.5299 | 52.99% |
| PPAR gamma | - | 0.6593 | 65.93% |
| Honey bee toxicity | - | 0.7175 | 71.75% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9822 | 98.22% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.62% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 94.35% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.95% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.46% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.05% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.78% | 95.58% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 89.33% | 96.42% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.28% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.97% | 96.61% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.01% | 95.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.49% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.84% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.41% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.26% | 96.43% |
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 | 122180242 |
| LOTUS | LTS0067855 |
| wikiData | Q104974147 |