1-Azulenethanol acetate
| Internal ID | 2e5e3925-1565-4a97-900d-e7bbbd7171c6 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins > Azulenes |
| IUPAC Name | 2-azulen-1-ylethyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H14O2/c1-11(15)16-10-9-13-8-7-12-5-3-2-4-6-14(12)13/h2-8H,9-10H2,1H3 |
| InChI Key | OQHFEANZFBAIMT-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H14O2 |
| Molecular Weight | 214.26 g/mol |
| Exact Mass | 214.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| RefChem:907496 |
| 1-Azuleneethanol, acetate |
| 2-azulen-1-ylethyl acetate |
| 2-(1-Azulenyl)ethyl acetate # |
| OQHFEANZFBAIMT-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9608 | 96.08% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4676 | 46.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9333 | 93.33% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6259 | 62.59% |
| P-glycoprotein inhibitior | - | 0.9488 | 94.88% |
| P-glycoprotein substrate | - | 0.9178 | 91.78% |
| CYP3A4 substrate | - | 0.5691 | 56.91% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.7929 | 79.29% |
| CYP3A4 inhibition | - | 0.9641 | 96.41% |
| CYP2C9 inhibition | - | 0.8341 | 83.41% |
| CYP2C19 inhibition | - | 0.6426 | 64.26% |
| CYP2D6 inhibition | - | 0.9253 | 92.53% |
| CYP1A2 inhibition | + | 0.7023 | 70.23% |
| CYP2C8 inhibition | + | 0.5324 | 53.24% |
| CYP inhibitory promiscuity | - | 0.8772 | 87.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6030 | 60.30% |
| Eye corrosion | + | 0.5225 | 52.25% |
| Eye irritation | + | 0.9013 | 90.13% |
| Skin irritation | + | 0.5823 | 58.23% |
| Skin corrosion | - | 0.8928 | 89.28% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4063 | 40.63% |
| Micronuclear | - | 0.8892 | 88.92% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.4932 | 49.32% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6806 | 68.06% |
| Acute Oral Toxicity (c) | III | 0.6863 | 68.63% |
| Estrogen receptor binding | + | 0.7895 | 78.95% |
| Androgen receptor binding | + | 0.6452 | 64.52% |
| Thyroid receptor binding | - | 0.7539 | 75.39% |
| Glucocorticoid receptor binding | - | 0.7502 | 75.02% |
| Aromatase binding | + | 0.6351 | 63.51% |
| PPAR gamma | - | 0.6983 | 69.83% |
| Honey bee toxicity | - | 0.9277 | 92.77% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8386 | 83.86% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.19% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.86% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.50% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.93% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.04% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.59% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.11% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.96% | 96.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.75% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 588184 |
| LOTUS | LTS0192331 |
| wikiData | Q105196804 |