Deca-2,4,7-trienal
| Internal ID | 61b097b2-7359-4fda-806d-73d8feb4588f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes |
| IUPAC Name | deca-2,4,7-trienal |
| SMILES (Canonical) | CCC=CCC=CC=CC=O |
| SMILES (Isomeric) | CCC=CCC=CC=CC=O |
| InChI | InChI=1S/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-10H,2,5H2,1H3 |
| InChI Key | KEXCNWISTVJVBV-UHFFFAOYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C10H14O |
| Molecular Weight | 150.22 g/mol |
| Exact Mass | 150.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 51325-37-2 |
| DTXSID90867240 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.9459 | 94.59% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.3475 | 34.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7842 | 78.42% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7603 | 76.03% |
| P-glycoprotein inhibitior | - | 0.9826 | 98.26% |
| P-glycoprotein substrate | - | 0.9599 | 95.99% |
| CYP3A4 substrate | - | 0.6845 | 68.45% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8597 | 85.97% |
| CYP3A4 inhibition | - | 0.9838 | 98.38% |
| CYP2C9 inhibition | - | 0.9042 | 90.42% |
| CYP2C19 inhibition | - | 0.9394 | 93.94% |
| CYP2D6 inhibition | - | 0.9657 | 96.57% |
| CYP1A2 inhibition | - | 0.5932 | 59.32% |
| CYP2C8 inhibition | - | 0.9608 | 96.08% |
| CYP inhibitory promiscuity | - | 0.7246 | 72.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5048 | 50.48% |
| Eye corrosion | + | 0.9936 | 99.36% |
| Eye irritation | + | 0.9829 | 98.29% |
| Skin irritation | + | 0.9118 | 91.18% |
| Skin corrosion | + | 0.6234 | 62.34% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6260 | 62.60% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.9643 | 96.43% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4752 | 47.52% |
| Acute Oral Toxicity (c) | III | 0.8453 | 84.53% |
| Estrogen receptor binding | - | 0.7846 | 78.46% |
| Androgen receptor binding | - | 0.7792 | 77.92% |
| Thyroid receptor binding | - | 0.7337 | 73.37% |
| Glucocorticoid receptor binding | - | 0.6439 | 64.39% |
| Aromatase binding | - | 0.7010 | 70.10% |
| PPAR gamma | - | 0.6104 | 61.04% |
| Honey bee toxicity | - | 0.9500 | 95.00% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8476 | 84.76% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.13% | 96.09% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 85.70% | 90.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.82% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 181747 |
| LOTUS | LTS0170983 |
| wikiData | Q81986490 |