Plocamene D
| Internal ID | 5853ab99-1c1c-4edb-812a-de99668be246 |
| Taxonomy | Organohalogen compounds > Vinyl halides > Vinyl chlorides |
| IUPAC Name | (1R,2R,4S)-2,4-dichloro-1-[(E)-2-chloroethenyl]-1-methyl-5-methylidenecyclohexane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13Cl3/c1-7-6-10(2,3-4-11)9(13)5-8(7)12/h3-4,8-9H,1,5-6H2,2H3/b4-3+/t8-,9+,10-/m0/s1 |
| InChI Key | UIGKAXNXTQIYIW-FPSIUDEGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H13Cl3 |
| Molecular Weight | 239.60 g/mol |
| Exact Mass | 238.008283 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 62560-51-4 |
| (1R,2R,4S)-2,4-dichloro-1-[(E)-2-chloroethenyl]-1-methyl-5-methylidenecyclohexane |
| CHEBI:80931 |
| DTXSID101134623 |
| C17105 |
| Q27151431 |
| (1R,2R,4S)-2,4-Dichloro-1-[(1E)-2-chloroethenyl]-1-methyl-5-methylenecyclohexane |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | + | 0.7748 | 77.48% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.5096 | 50.96% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9145 | 91.45% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8543 | 85.43% |
| P-glycoprotein inhibitior | - | 0.9676 | 96.76% |
| P-glycoprotein substrate | - | 0.8975 | 89.75% |
| CYP3A4 substrate | + | 0.5109 | 51.09% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.7958 | 79.58% |
| CYP3A4 inhibition | - | 0.5294 | 52.94% |
| CYP2C9 inhibition | - | 0.7088 | 70.88% |
| CYP2C19 inhibition | - | 0.6301 | 63.01% |
| CYP2D6 inhibition | - | 0.9045 | 90.45% |
| CYP1A2 inhibition | - | 0.6906 | 69.06% |
| CYP2C8 inhibition | - | 0.8516 | 85.16% |
| CYP inhibitory promiscuity | - | 0.6313 | 63.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5449 | 54.49% |
| Carcinogenicity (trinary) | Non-required | 0.6588 | 65.88% |
| Eye corrosion | + | 0.4589 | 45.89% |
| Eye irritation | - | 0.8625 | 86.25% |
| Skin irritation | + | 0.5483 | 54.83% |
| Skin corrosion | - | 0.7276 | 72.76% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4132 | 41.32% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.8106 | 81.06% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7467 | 74.67% |
| Acute Oral Toxicity (c) | III | 0.7957 | 79.57% |
| Estrogen receptor binding | - | 0.8590 | 85.90% |
| Androgen receptor binding | - | 0.6771 | 67.71% |
| Thyroid receptor binding | - | 0.6579 | 65.79% |
| Glucocorticoid receptor binding | - | 0.5843 | 58.43% |
| Aromatase binding | - | 0.8179 | 81.79% |
| PPAR gamma | - | 0.6238 | 62.38% |
| Honey bee toxicity | - | 0.5259 | 52.59% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.54% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.36% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.13% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.99% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.12% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.89% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.34% | 85.30% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.30% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.10% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.18% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.50% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6443228 |
| LOTUS | LTS0189931 |
| wikiData | Q27151431 |