2-Hydroxytrideca-3,5-dien-7,9,11-triynyl acetate
| Internal ID | e041ff5c-04bf-41c9-ab84-53c039d3c7eb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 2-hydroxytrideca-3,5-dien-7,9,11-triynyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-18-14(2)16/h9-12,15,17H,13H2,1-2H3 |
| InChI Key | WPXNKSSBPIWBOL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H14O3 |
| Molecular Weight | 242.27 g/mol |
| Exact Mass | 242.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | - | 0.7139 | 71.39% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8431 | 84.31% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9017 | 90.17% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8344 | 83.44% |
| P-glycoprotein inhibitior | - | 0.9228 | 92.28% |
| P-glycoprotein substrate | - | 0.8935 | 89.35% |
| CYP3A4 substrate | + | 0.5237 | 52.37% |
| CYP2C9 substrate | - | 0.8254 | 82.54% |
| CYP2D6 substrate | - | 0.8728 | 87.28% |
| CYP3A4 inhibition | - | 0.8940 | 89.40% |
| CYP2C9 inhibition | - | 0.9535 | 95.35% |
| CYP2C19 inhibition | - | 0.9466 | 94.66% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | - | 0.8494 | 84.94% |
| CYP2C8 inhibition | - | 0.9356 | 93.56% |
| CYP inhibitory promiscuity | - | 0.9087 | 90.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6217 | 62.17% |
| Carcinogenicity (trinary) | Non-required | 0.8166 | 81.66% |
| Eye corrosion | + | 0.7839 | 78.39% |
| Eye irritation | - | 0.9445 | 94.45% |
| Skin irritation | + | 0.6816 | 68.16% |
| Skin corrosion | + | 0.7516 | 75.16% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4805 | 48.05% |
| Micronuclear | - | 0.8852 | 88.52% |
| Hepatotoxicity | - | 0.6846 | 68.46% |
| skin sensitisation | + | 0.7234 | 72.34% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.7692 | 76.92% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6626 | 66.26% |
| Acute Oral Toxicity (c) | III | 0.4896 | 48.96% |
| Estrogen receptor binding | - | 0.6647 | 66.47% |
| Androgen receptor binding | - | 0.7713 | 77.13% |
| Thyroid receptor binding | - | 0.5873 | 58.73% |
| Glucocorticoid receptor binding | - | 0.6267 | 62.67% |
| Aromatase binding | + | 0.6054 | 60.54% |
| PPAR gamma | - | 0.5754 | 57.54% |
| Honey bee toxicity | - | 0.7642 | 76.42% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.4932 | 49.32% |
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 | 96.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.62% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.08% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.75% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.33% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.32% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.24% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.32% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.75% | 94.45% |
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 | 162891595 |
| LOTUS | LTS0095811 |
| wikiData | Q105310247 |