6-Methylhept-5-EN-3-YN-2-one
| Internal ID | 03d1e893-cac8-4e37-be80-f2d5ac83dadb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones |
| IUPAC Name | 6-methylhept-5-en-3-yn-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10O/c1-7(2)5-4-6-8(3)9/h5H,1-3H3 |
| InChI Key | DQASYXPOVOHHTE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C8H10O |
| Molecular Weight | 122.16 g/mol |
| Exact Mass | 122.073164938 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 149183-86-8 |
| 6-METHYLHEPT-5-EN-3-YN-2-ONE |
| 6-methyl-5-hepten-3-yn-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.8161 | 81.61% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4812 | 48.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9264 | 92.64% |
| OATP1B3 inhibitior | + | 0.9577 | 95.77% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8866 | 88.66% |
| P-glycoprotein inhibitior | - | 0.9815 | 98.15% |
| P-glycoprotein substrate | - | 0.9823 | 98.23% |
| CYP3A4 substrate | - | 0.6838 | 68.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8385 | 83.85% |
| CYP3A4 inhibition | - | 0.9351 | 93.51% |
| CYP2C9 inhibition | - | 0.8474 | 84.74% |
| CYP2C19 inhibition | - | 0.7929 | 79.29% |
| CYP2D6 inhibition | - | 0.9336 | 93.36% |
| CYP1A2 inhibition | - | 0.7595 | 75.95% |
| CYP2C8 inhibition | - | 0.9890 | 98.90% |
| CYP inhibitory promiscuity | - | 0.5461 | 54.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5983 | 59.83% |
| Carcinogenicity (trinary) | Non-required | 0.5108 | 51.08% |
| Eye corrosion | + | 0.9017 | 90.17% |
| Eye irritation | + | 0.9747 | 97.47% |
| Skin irritation | + | 0.8238 | 82.38% |
| Skin corrosion | + | 0.7570 | 75.70% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7638 | 76.38% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.8903 | 89.03% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.7777 | 77.77% |
| Acute Oral Toxicity (c) | III | 0.7234 | 72.34% |
| Estrogen receptor binding | - | 0.9106 | 91.06% |
| Androgen receptor binding | - | 0.8355 | 83.55% |
| Thyroid receptor binding | - | 0.9056 | 90.56% |
| Glucocorticoid receptor binding | - | 0.7435 | 74.35% |
| Aromatase binding | - | 0.8241 | 82.41% |
| PPAR gamma | - | 0.9256 | 92.56% |
| Honey bee toxicity | - | 0.8132 | 81.32% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | + | 0.6838 | 68.38% |
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 | 85.83% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21773729 |
| LOTUS | LTS0112285 |
| wikiData | Q104986821 |