3,7-Octadienal, 5,6-dichloro-2-(chloromethylene)-6-methyl-
| Internal ID | ba2e1538-e5a8-4938-bce1-6229978ba2cd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated aldehydes > Enals |
| IUPAC Name | 5,6-dichloro-2-(chloromethylidene)-6-methylocta-3,7-dienal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H11Cl3O/c1-3-10(2,13)9(12)5-4-8(6-11)7-14/h3-7,9H,1H2,2H3 |
| InChI Key | VUMGFDOJOXNAHX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H11Cl3O |
| Molecular Weight | 253.50 g/mol |
| Exact Mass | 251.987548 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.66 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 3,7-Octadienal, 5,6-dichloro-2-(chloromethylene)-6-methyl- |
| DTXSID501192118 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.7923 | 79.23% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5158 | 51.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8885 | 88.85% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6102 | 61.02% |
| P-glycoprotein inhibitior | - | 0.9624 | 96.24% |
| P-glycoprotein substrate | - | 0.9068 | 90.68% |
| CYP3A4 substrate | - | 0.5226 | 52.26% |
| CYP2C9 substrate | + | 0.5983 | 59.83% |
| CYP2D6 substrate | - | 0.8312 | 83.12% |
| CYP3A4 inhibition | - | 0.8194 | 81.94% |
| CYP2C9 inhibition | - | 0.8084 | 80.84% |
| CYP2C19 inhibition | - | 0.7062 | 70.62% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.7881 | 78.81% |
| CYP2C8 inhibition | - | 0.8725 | 87.25% |
| CYP inhibitory promiscuity | - | 0.8441 | 84.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7172 | 71.72% |
| Carcinogenicity (trinary) | Non-required | 0.6445 | 64.45% |
| Eye corrosion | + | 0.9721 | 97.21% |
| Eye irritation | + | 0.6458 | 64.58% |
| Skin irritation | + | 0.7454 | 74.54% |
| Skin corrosion | + | 0.9756 | 97.56% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6874 | 68.74% |
| Micronuclear | - | 0.6526 | 65.26% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | + | 0.8623 | 86.23% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.8715 | 87.15% |
| Nephrotoxicity | + | 0.7138 | 71.38% |
| Acute Oral Toxicity (c) | III | 0.6864 | 68.64% |
| Estrogen receptor binding | - | 0.7506 | 75.06% |
| Androgen receptor binding | - | 0.8655 | 86.55% |
| Thyroid receptor binding | - | 0.5467 | 54.67% |
| Glucocorticoid receptor binding | - | 0.5709 | 57.09% |
| Aromatase binding | - | 0.6702 | 67.02% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | + | 0.5920 | 59.20% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9124 | 91.24% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.47% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.41% | 94.73% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.34% | 95.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.56% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.99% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 99996 |
| LOTUS | LTS0088412 |
| wikiData | Q105297311 |