3,7-Dimethylocta-2,6-dien-4-ynal
| Internal ID | 0b8cfb4f-7951-413d-b685-a2b2c416b957 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes |
| IUPAC Name | 3,7-dimethylocta-2,6-dien-4-ynal |
| SMILES (Canonical) | CC(=CC#CC(=CC=O)C)C |
| SMILES (Isomeric) | CC(=CC#CC(=CC=O)C)C |
| InChI | InChI=1S/C10H12O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,1-3H3 |
| InChI Key | BHYKWPJCIDMPRT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H12O |
| Molecular Weight | 148.20 g/mol |
| Exact Mass | 148.088815002 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.7289 | 72.89% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4051 | 40.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8901 | 89.01% |
| OATP1B3 inhibitior | + | 0.9527 | 95.27% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7741 | 77.41% |
| P-glycoprotein inhibitior | - | 0.9843 | 98.43% |
| P-glycoprotein substrate | - | 0.9542 | 95.42% |
| CYP3A4 substrate | - | 0.6307 | 63.07% |
| CYP2C9 substrate | - | 0.6029 | 60.29% |
| CYP2D6 substrate | - | 0.8743 | 87.43% |
| CYP3A4 inhibition | - | 0.9426 | 94.26% |
| CYP2C9 inhibition | - | 0.8491 | 84.91% |
| CYP2C19 inhibition | - | 0.8662 | 86.62% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | - | 0.8201 | 82.01% |
| CYP2C8 inhibition | - | 0.9805 | 98.05% |
| CYP inhibitory promiscuity | - | 0.6482 | 64.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6383 | 63.83% |
| Carcinogenicity (trinary) | Non-required | 0.5038 | 50.38% |
| Eye corrosion | + | 0.9591 | 95.91% |
| Eye irritation | + | 0.8560 | 85.60% |
| Skin irritation | + | 0.8130 | 81.30% |
| Skin corrosion | + | 0.9332 | 93.32% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5844 | 58.44% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.8879 | 88.79% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.8119 | 81.19% |
| Acute Oral Toxicity (c) | III | 0.7679 | 76.79% |
| Estrogen receptor binding | - | 0.8925 | 89.25% |
| Androgen receptor binding | - | 0.7990 | 79.90% |
| Thyroid receptor binding | - | 0.8182 | 81.82% |
| Glucocorticoid receptor binding | - | 0.6692 | 66.92% |
| Aromatase binding | - | 0.7559 | 75.59% |
| PPAR gamma | - | 0.8263 | 82.63% |
| Honey bee toxicity | - | 0.7778 | 77.78% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.8233 | 82.33% |
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 | 84.02% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.23% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78201245 |
| LOTUS | LTS0025394 |
| wikiData | Q104936315 |