[(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate
| Internal ID | ed64b044-b0ce-40de-b2c1-01fb33640632 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | [(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14O3/c1-3-4-5-6-7-8-9-10-11-12-15(13-16)18-14(2)17/h9-12,15-16H,13H2,1-2H3/b10-9+,12-11+/t15-/m1/s1 |
| InChI Key | NZQYGGXLOAWQMA-FTPUYCAPSA-N |
| Popularity | 2 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. |
![2D Structure of [(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3e5e-1-hydroxytrideca-35-dien-7911-triyn-2-yl-acetate.jpg "2D Structure of [(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9695 | 96.95% |
| Caco-2 | - | 0.7567 | 75.67% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.8183 | 81.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8982 | 89.82% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9026 | 90.26% |
| P-glycoprotein inhibitior | - | 0.9436 | 94.36% |
| P-glycoprotein substrate | - | 0.8846 | 88.46% |
| CYP3A4 substrate | + | 0.5312 | 53.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.7983 | 79.83% |
| CYP2C9 inhibition | - | 0.9362 | 93.62% |
| CYP2C19 inhibition | - | 0.9361 | 93.61% |
| CYP2D6 inhibition | - | 0.9590 | 95.90% |
| CYP1A2 inhibition | - | 0.8493 | 84.93% |
| CYP2C8 inhibition | - | 0.8846 | 88.46% |
| CYP inhibitory promiscuity | - | 0.8225 | 82.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6040 | 60.40% |
| Carcinogenicity (trinary) | Non-required | 0.7500 | 75.00% |
| Eye corrosion | + | 0.7083 | 70.83% |
| Eye irritation | - | 0.9685 | 96.85% |
| Skin irritation | + | 0.5383 | 53.83% |
| Skin corrosion | - | 0.5000 | 50.00% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5131 | 51.31% |
| Micronuclear | - | 0.8741 | 87.41% |
| Hepatotoxicity | - | 0.6039 | 60.39% |
| skin sensitisation | + | 0.7246 | 72.46% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.7333 | 73.33% |
| Acute Oral Toxicity (c) | IV | 0.4740 | 47.40% |
| Estrogen receptor binding | - | 0.6766 | 67.66% |
| Androgen receptor binding | - | 0.5565 | 55.65% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5712 | 57.12% |
| Aromatase binding | + | 0.6371 | 63.71% |
| PPAR gamma | + | 0.6072 | 60.72% |
| Honey bee toxicity | - | 0.7173 | 71.73% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5955 | 59.55% |
| Fish aquatic toxicity | - | 0.7109 | 71.09% |
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 | 94.15% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.63% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.10% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.75% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.81% | 89.34% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.20% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.06% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162969298 |
| LOTUS | LTS0147113 |
| wikiData | Q105188392 |