(2-Chloro-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-yl)carbonimidoyl
| Internal ID | ab816910-060f-4af0-88d7-09b6dc39b4aa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1,1-dichloro-N-(2-chloro-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl)methanimine |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=C)C(CN=C(Cl)Cl)Cl)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCCC(=C)C(CN=C(Cl)Cl)Cl)C)C |
| InChI | InChI=1S/C16H24Cl3N/c1-12(2)7-5-8-13(3)9-6-10-14(4)15(17)11-20-16(18)19/h7,9,15H,4-6,8,10-11H2,1-3H3 |
| InChI Key | GNOWEICYAZVPHG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24Cl3N |
| Molecular Weight | 336.70 g/mol |
| Exact Mass | 335.097433 g/mol |
| Topological Polar Surface Area (TPSA) | 12.40 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.46 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| DTXSID50822436 |
| (2-Chloro-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-yl)carbonimidoyl |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | + | 0.6161 | 61.61% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4090 | 40.90% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9133 | 91.33% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7505 | 75.05% |
| P-glycoprotein inhibitior | - | 0.7813 | 78.13% |
| P-glycoprotein substrate | - | 0.8457 | 84.57% |
| CYP3A4 substrate | + | 0.5183 | 51.83% |
| CYP2C9 substrate | - | 0.8185 | 81.85% |
| CYP2D6 substrate | - | 0.7410 | 74.10% |
| CYP3A4 inhibition | - | 0.9125 | 91.25% |
| CYP2C9 inhibition | - | 0.8419 | 84.19% |
| CYP2C19 inhibition | - | 0.6889 | 68.89% |
| CYP2D6 inhibition | - | 0.8122 | 81.22% |
| CYP1A2 inhibition | - | 0.5508 | 55.08% |
| CYP2C8 inhibition | - | 0.8113 | 81.13% |
| CYP inhibitory promiscuity | - | 0.7647 | 76.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5813 | 58.13% |
| Carcinogenicity (trinary) | Non-required | 0.5129 | 51.29% |
| Eye corrosion | - | 0.7577 | 75.77% |
| Eye irritation | - | 0.9291 | 92.91% |
| Skin irritation | + | 0.5697 | 56.97% |
| Skin corrosion | + | 0.5338 | 53.38% |
| Ames mutagenesis | - | 0.5278 | 52.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8293 | 82.93% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5162 | 51.62% |
| skin sensitisation | + | 0.4826 | 48.26% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.8203 | 82.03% |
| Acute Oral Toxicity (c) | III | 0.6746 | 67.46% |
| Estrogen receptor binding | - | 0.7777 | 77.77% |
| Androgen receptor binding | - | 0.6808 | 68.08% |
| Thyroid receptor binding | + | 0.6275 | 62.75% |
| Glucocorticoid receptor binding | + | 0.6691 | 66.91% |
| Aromatase binding | + | 0.5907 | 59.07% |
| PPAR gamma | + | 0.5711 | 57.11% |
| Honey bee toxicity | + | 0.6119 | 61.19% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.42% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.39% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.98% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.71% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.20% | 97.21% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.63% | 83.57% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.85% | 89.34% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.15% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.56% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.28% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.35% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71401243 |
| LOTUS | LTS0018195 |
| wikiData | Q82804951 |