Trans-Non-2-en-(4.6.8)-triyn-1-ol
| Internal ID | 160bc4f6-ac34-457e-8ac9-eb41da444d1d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (E)-non-2-en-4,6,8-triyn-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H6O/c1-2-3-4-5-6-7-8-9-10/h1,7-8,10H,9H2/b8-7+ |
| InChI Key | YHYFPSUUJPWSGM-BQYQJAHWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H6O |
| Molecular Weight | 130.14 g/mol |
| Exact Mass | 130.041864811 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.17 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Trans-Non-2-en-(4.6.8)-triyn-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | + | 0.5226 | 52.26% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4624 | 46.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8762 | 87.62% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9434 | 94.34% |
| P-glycoprotein inhibitior | - | 0.9798 | 97.98% |
| P-glycoprotein substrate | - | 0.9694 | 96.94% |
| CYP3A4 substrate | - | 0.6508 | 65.08% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7902 | 79.02% |
| CYP3A4 inhibition | - | 0.9561 | 95.61% |
| CYP2C9 inhibition | - | 0.8825 | 88.25% |
| CYP2C19 inhibition | - | 0.8568 | 85.68% |
| CYP2D6 inhibition | - | 0.9687 | 96.87% |
| CYP1A2 inhibition | - | 0.5724 | 57.24% |
| CYP2C8 inhibition | - | 0.9430 | 94.30% |
| CYP inhibitory promiscuity | - | 0.7942 | 79.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5883 | 58.83% |
| Carcinogenicity (trinary) | Non-required | 0.5491 | 54.91% |
| Eye corrosion | + | 0.9745 | 97.45% |
| Eye irritation | + | 0.6300 | 63.00% |
| Skin irritation | + | 0.8865 | 88.65% |
| Skin corrosion | + | 0.9805 | 98.05% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7693 | 76.93% |
| Micronuclear | - | 0.8141 | 81.41% |
| Hepatotoxicity | - | 0.5965 | 59.65% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5236 | 52.36% |
| Acute Oral Toxicity (c) | I | 0.7207 | 72.07% |
| Estrogen receptor binding | - | 0.8690 | 86.90% |
| Androgen receptor binding | - | 0.8319 | 83.19% |
| Thyroid receptor binding | - | 0.8189 | 81.89% |
| Glucocorticoid receptor binding | - | 0.8323 | 83.23% |
| Aromatase binding | - | 0.7073 | 70.73% |
| PPAR gamma | - | 0.7646 | 76.46% |
| Honey bee toxicity | - | 0.8581 | 85.81% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.7110 | 71.10% |
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 | 83.94% | 89.34% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.09% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 57449462 |
| LOTUS | LTS0257631 |
| wikiData | Q77572361 |