1-isothiocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane
| Internal ID | 02f3f171-0e97-4760-b497-c99f6556af29 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-isothiocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane |
| SMILES (Canonical) | CC(C)C=CC=C(C)C1CCC(CC1)(C)N=C=S |
| SMILES (Isomeric) | CC(C)/C=C/C=C(\C)/C1CCC(CC1)(C)N=C=S |
| InChI | InChI=1S/C16H25NS/c1-13(2)6-5-7-14(3)15-8-10-16(4,11-9-15)17-12-18/h5-7,13,15H,8-11H2,1-4H3/b6-5+,14-7+ |
| InChI Key | ODKXKBHVDFQUQQ-AVJLEEFCSA-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) | 5.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1-isothiocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane](https://plantaedb.com/storage/docs/compounds/2023/11/1-isothiocyanato-1-methyl-4-2e4e-6-methylhepta-24-dien-2-ylcyclohexane.jpg "2D Structure of 1-isothiocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | + | 0.7251 | 72.51% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.6266 | 62.66% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.9159 | 91.59% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7646 | 76.46% |
| P-glycoprotein inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein substrate | - | 0.7872 | 78.72% |
| CYP3A4 substrate | + | 0.5367 | 53.67% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.7701 | 77.01% |
| CYP3A4 inhibition | - | 0.8672 | 86.72% |
| CYP2C9 inhibition | - | 0.8145 | 81.45% |
| CYP2C19 inhibition | - | 0.7177 | 71.77% |
| CYP2D6 inhibition | - | 0.8703 | 87.03% |
| CYP1A2 inhibition | - | 0.7300 | 73.00% |
| CYP2C8 inhibition | - | 0.8813 | 88.13% |
| CYP inhibitory promiscuity | + | 0.5235 | 52.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.5397 | 53.97% |
| Eye corrosion | - | 0.7777 | 77.77% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | + | 0.4927 | 49.27% |
| Skin corrosion | - | 0.6556 | 65.56% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4285 | 42.85% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5535 | 55.35% |
| skin sensitisation | + | 0.5411 | 54.11% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5482 | 54.82% |
| Acute Oral Toxicity (c) | III | 0.5846 | 58.46% |
| Estrogen receptor binding | - | 0.6546 | 65.46% |
| Androgen receptor binding | - | 0.7853 | 78.53% |
| Thyroid receptor binding | - | 0.5212 | 52.12% |
| Glucocorticoid receptor binding | - | 0.8164 | 81.64% |
| Aromatase binding | - | 0.6458 | 64.58% |
| PPAR gamma | - | 0.7595 | 75.95% |
| Honey bee toxicity | - | 0.7310 | 73.10% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 95.92% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.68% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.29% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.84% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.58% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.23% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.51% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.70% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.58% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.39% | 91.03% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.87% | 97.64% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.80% | 92.86% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.20% | 95.34% |
| CHEMBL2637 | P53779 | c-Jun N-terminal kinase 3 | 82.93% | 92.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.52% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.29% | 92.88% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.53% | 85.30% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 80.87% | 91.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.30% | 100.00% |
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 | 13579867 |
| LOTUS | LTS0067677 |
| wikiData | Q104400593 |