[(8R)-8-hydroxy-16-thiocyanatohexadecyl] thiocyanate
| Internal ID | cc8e0e9d-8bf0-4a46-9644-c7790ee2323d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | [(8R)-8-hydroxy-16-thiocyanatohexadecyl] thiocyanate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32N2OS2/c19-16-22-14-10-6-2-1-4-8-12-18(21)13-9-5-3-7-11-15-23-17-20/h18,21H,1-15H2/t18-/m1/s1 |
| InChI Key | VATLQZFVRAMNQM-GOSISDBHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H32N2OS2 |
| Molecular Weight | 356.60 g/mol |
| Exact Mass | 356.19560600 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of [(8R)-8-hydroxy-16-thiocyanatohexadecyl] thiocyanate](https://plantaedb.com/storage/docs/compounds/2023/11/8r-8-hydroxy-16-thiocyanatohexadecyl-thiocyanate.jpg "2D Structure of [(8R)-8-hydroxy-16-thiocyanatohexadecyl] thiocyanate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9398 | 93.98% |
| Caco-2 | - | 0.6877 | 68.77% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7265 | 72.65% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9645 | 96.45% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4757 | 47.57% |
| P-glycoprotein inhibitior | - | 0.7185 | 71.85% |
| P-glycoprotein substrate | - | 0.9006 | 90.06% |
| CYP3A4 substrate | - | 0.6322 | 63.22% |
| CYP2C9 substrate | - | 0.8173 | 81.73% |
| CYP2D6 substrate | - | 0.6818 | 68.18% |
| CYP3A4 inhibition | - | 0.9483 | 94.83% |
| CYP2C9 inhibition | - | 0.8461 | 84.61% |
| CYP2C19 inhibition | - | 0.8200 | 82.00% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.7068 | 70.68% |
| CYP2C8 inhibition | - | 0.9580 | 95.80% |
| CYP inhibitory promiscuity | - | 0.8037 | 80.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6120 | 61.20% |
| Eye corrosion | + | 0.8428 | 84.28% |
| Eye irritation | - | 0.5090 | 50.90% |
| Skin irritation | + | 0.6199 | 61.99% |
| Skin corrosion | - | 0.7066 | 70.66% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4265 | 42.65% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.5645 | 56.45% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.8257 | 82.57% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6796 | 67.96% |
| Acute Oral Toxicity (c) | III | 0.4802 | 48.02% |
| Estrogen receptor binding | + | 0.7091 | 70.91% |
| Androgen receptor binding | - | 0.8041 | 80.41% |
| Thyroid receptor binding | + | 0.6196 | 61.96% |
| Glucocorticoid receptor binding | - | 0.7293 | 72.93% |
| Aromatase binding | - | 0.6529 | 65.29% |
| PPAR gamma | + | 0.5315 | 53.15% |
| Honey bee toxicity | - | 0.7687 | 76.87% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5510 | 55.10% |
| Fish aquatic toxicity | - | 0.8836 | 88.36% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.67% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.72% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.86% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.79% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.19% | 97.29% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.67% | 92.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.60% | 87.45% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.93% | 96.25% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.88% | 91.76% |
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 | 163057761 |
| LOTUS | LTS0228552 |
| wikiData | Q105282974 |