1,1-dichloro-N-(3,7,11-trimethyldodeca-2,6,10-trienyl)methanimine
| Internal ID | a90f37f7-b239-4a28-b766-60e0c527c3c3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1,1-dichloro-N-(3,7,11-trimethyldodeca-2,6,10-trienyl)methanimine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25Cl2N/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-16(17)18/h7,9,11H,5-6,8,10,12H2,1-4H3 |
| InChI Key | GSWIUBSACBFNRB-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H25Cl2N |
| Molecular Weight | 302.30 g/mol |
| Exact Mass | 301.1364052 g/mol |
| Topological Polar Surface Area (TPSA) | 12.40 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.24 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | + | 0.7953 | 79.53% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4215 | 42.15% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9250 | 92.50% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6761 | 67.61% |
| P-glycoprotein inhibitior | - | 0.7994 | 79.94% |
| P-glycoprotein substrate | - | 0.9439 | 94.39% |
| CYP3A4 substrate | - | 0.5271 | 52.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7158 | 71.58% |
| CYP3A4 inhibition | - | 0.9352 | 93.52% |
| CYP2C9 inhibition | - | 0.8588 | 85.88% |
| CYP2C19 inhibition | - | 0.7042 | 70.42% |
| CYP2D6 inhibition | - | 0.7986 | 79.86% |
| CYP1A2 inhibition | - | 0.5482 | 54.82% |
| CYP2C8 inhibition | - | 0.9369 | 93.69% |
| CYP inhibitory promiscuity | - | 0.7410 | 74.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5913 | 59.13% |
| Carcinogenicity (trinary) | Non-required | 0.5335 | 53.35% |
| Eye corrosion | - | 0.7547 | 75.47% |
| Eye irritation | - | 0.6581 | 65.81% |
| Skin irritation | + | 0.5976 | 59.76% |
| Skin corrosion | + | 0.6587 | 65.87% |
| Ames mutagenesis | - | 0.6278 | 62.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7561 | 75.61% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.5489 | 54.89% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7616 | 76.16% |
| Acute Oral Toxicity (c) | III | 0.6386 | 63.86% |
| Estrogen receptor binding | - | 0.8197 | 81.97% |
| Androgen receptor binding | - | 0.8089 | 80.89% |
| Thyroid receptor binding | + | 0.5175 | 51.75% |
| Glucocorticoid receptor binding | + | 0.6283 | 62.83% |
| Aromatase binding | + | 0.5363 | 53.63% |
| PPAR gamma | + | 0.5970 | 59.70% |
| Honey bee toxicity | - | 0.7406 | 74.06% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.84% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.24% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.14% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.38% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.34% | 89.34% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.06% | 83.57% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.47% | 95.58% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.03% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.58% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.42% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.02% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85079384 |
| LOTUS | LTS0106926 |
| wikiData | Q105018040 |