7-Phenyl-2,4,6-heptatriyne-1-ol acetate
| Internal ID | 39d301f1-dff8-4c33-9996-ab44dc2e5fc2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 7-phenylhepta-2,4,6-triynyl acetate |
| SMILES (Canonical) | CC(=O)OCC#CC#CC#CC1=CC=CC=C1 |
| SMILES (Isomeric) | CC(=O)OCC#CC#CC#CC1=CC=CC=C1 |
| InChI | InChI=1S/C15H10O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h5,7-8,11-12H,13H2,1H3 |
| InChI Key | PXNLMKOABXEIFY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H10O2 |
| Molecular Weight | 222.24 g/mol |
| Exact Mass | 222.068079557 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6121 | 61.21% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7861 | 78.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9113 | 91.13% |
| OATP1B3 inhibitior | + | 0.9587 | 95.87% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5338 | 53.38% |
| P-glycoprotein inhibitior | - | 0.9184 | 91.84% |
| P-glycoprotein substrate | - | 0.9643 | 96.43% |
| CYP3A4 substrate | - | 0.6150 | 61.50% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.9489 | 94.89% |
| CYP2C9 inhibition | - | 0.8905 | 89.05% |
| CYP2C19 inhibition | - | 0.8744 | 87.44% |
| CYP2D6 inhibition | - | 0.9502 | 95.02% |
| CYP1A2 inhibition | + | 0.7785 | 77.85% |
| CYP2C8 inhibition | - | 0.6302 | 63.02% |
| CYP inhibitory promiscuity | - | 0.7415 | 74.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5556 | 55.56% |
| Carcinogenicity (trinary) | Non-required | 0.7184 | 71.84% |
| Eye corrosion | + | 0.8297 | 82.97% |
| Eye irritation | + | 0.7517 | 75.17% |
| Skin irritation | + | 0.8905 | 89.05% |
| Skin corrosion | - | 0.7531 | 75.31% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8119 | 81.19% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5130 | 51.30% |
| skin sensitisation | + | 0.6036 | 60.36% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.7381 | 73.81% |
| Acute Oral Toxicity (c) | III | 0.7055 | 70.55% |
| Estrogen receptor binding | + | 0.6071 | 60.71% |
| Androgen receptor binding | - | 0.5533 | 55.33% |
| Thyroid receptor binding | - | 0.5616 | 56.16% |
| Glucocorticoid receptor binding | - | 0.6341 | 63.41% |
| Aromatase binding | + | 0.5684 | 56.84% |
| PPAR gamma | - | 0.5500 | 55.00% |
| Honey bee toxicity | - | 0.9235 | 92.35% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| Fish aquatic toxicity | + | 0.9575 | 95.75% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.97% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.09% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.57% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.60% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.48% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.25% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.17% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.51% | 94.08% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.05% | 92.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.56% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.26% | 95.50% |
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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| PubChem | 11644243 |
| NPASS | NPC272606 |
| LOTUS | LTS0099985 |
| wikiData | Q105147245 |