Pentadeca-5,7,13-trien-9,11-diyn-1-ol
| Internal ID | 5b2c167b-fd1f-4390-98ed-5067ab50d54e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | pentadeca-5,7,13-trien-9,11-diyn-1-ol |
| SMILES (Canonical) | CC=CC#CC#CC=CC=CCCCCO |
| SMILES (Isomeric) | CC=CC#CC#CC=CC=CCCCCO |
| InChI | InChI=1S/C15H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-3,8-11,16H,12-15H2,1H3 |
| InChI Key | PHPKHTGDNORAIS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O |
| Molecular Weight | 214.30 g/mol |
| Exact Mass | 214.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9749 | 97.49% |
| Caco-2 | + | 0.7372 | 73.72% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4866 | 48.66% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8012 | 80.12% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8325 | 83.25% |
| P-glycoprotein inhibitior | - | 0.9538 | 95.38% |
| P-glycoprotein substrate | - | 0.8937 | 89.37% |
| CYP3A4 substrate | - | 0.5592 | 55.92% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.7877 | 78.77% |
| CYP3A4 inhibition | - | 0.8321 | 83.21% |
| CYP2C9 inhibition | - | 0.8169 | 81.69% |
| CYP2C19 inhibition | - | 0.8998 | 89.98% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | - | 0.5518 | 55.18% |
| CYP2C8 inhibition | - | 0.8685 | 86.85% |
| CYP inhibitory promiscuity | - | 0.7812 | 78.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.5892 | 58.92% |
| Eye corrosion | + | 0.8433 | 84.33% |
| Eye irritation | - | 0.5520 | 55.20% |
| Skin irritation | + | 0.8211 | 82.11% |
| Skin corrosion | - | 0.5518 | 55.18% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3698 | 36.98% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5565 | 55.65% |
| skin sensitisation | + | 0.7295 | 72.95% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6684 | 66.84% |
| Acute Oral Toxicity (c) | II | 0.4689 | 46.89% |
| Estrogen receptor binding | + | 0.5920 | 59.20% |
| Androgen receptor binding | - | 0.5839 | 58.39% |
| Thyroid receptor binding | - | 0.5082 | 50.82% |
| Glucocorticoid receptor binding | - | 0.5262 | 52.62% |
| Aromatase binding | + | 0.6469 | 64.69% |
| PPAR gamma | + | 0.5205 | 52.05% |
| Honey bee toxicity | - | 0.9330 | 93.30% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7181 | 71.81% |
| Fish aquatic toxicity | - | 0.7572 | 75.72% |
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 | 89.03% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.73% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.00% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.93% | 98.95% |
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 | 85927504 |
| LOTUS | LTS0016643 |
| wikiData | Q105209148 |