Tricos-16-ene-2,4-diyne-1,18-diol
| Internal ID | ca4d862c-e6b5-497d-92c7-4a3882640efb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | tricos-16-en-2,4-diyne-1,18-diol |
| SMILES (Canonical) | CCCCCC(C=CCCCCCCCCCCC#CC#CCO)O |
| SMILES (Isomeric) | CCCCCC(C=CCCCCCCCCCCC#CC#CCO)O |
| InChI | InChI=1S/C23H38O2/c1-2-3-17-20-23(25)21-18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-22-24/h18,21,23-25H,2-11,13,15,17,20,22H2,1H3 |
| InChI Key | AHAVQGWVJACJDF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H38O2 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| 183899-25-4 |
| DTXSID50775332 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | - | 0.6087 | 60.87% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4688 | 46.88% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8313 | 83.13% |
| OATP1B3 inhibitior | + | 0.8956 | 89.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.5546 | 55.46% |
| P-glycoprotein inhibitior | - | 0.7306 | 73.06% |
| P-glycoprotein substrate | - | 0.8067 | 80.67% |
| CYP3A4 substrate | - | 0.5242 | 52.42% |
| CYP2C9 substrate | - | 0.6277 | 62.77% |
| CYP2D6 substrate | - | 0.7690 | 76.90% |
| CYP3A4 inhibition | - | 0.6232 | 62.32% |
| CYP2C9 inhibition | - | 0.8463 | 84.63% |
| CYP2C19 inhibition | - | 0.8467 | 84.67% |
| CYP2D6 inhibition | - | 0.8711 | 87.11% |
| CYP1A2 inhibition | + | 0.6900 | 69.00% |
| CYP2C8 inhibition | - | 0.7177 | 71.77% |
| CYP inhibitory promiscuity | - | 0.6181 | 61.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.7144 | 71.44% |
| Eye corrosion | - | 0.7315 | 73.15% |
| Eye irritation | - | 0.6779 | 67.79% |
| Skin irritation | - | 0.6389 | 63.89% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6688 | 66.88% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6080 | 60.80% |
| skin sensitisation | + | 0.7456 | 74.56% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.9625 | 96.25% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6437 | 64.37% |
| Acute Oral Toxicity (c) | III | 0.5001 | 50.01% |
| Estrogen receptor binding | + | 0.6465 | 64.65% |
| Androgen receptor binding | - | 0.6833 | 68.33% |
| Thyroid receptor binding | + | 0.7360 | 73.60% |
| Glucocorticoid receptor binding | - | 0.5188 | 51.88% |
| Aromatase binding | - | 0.5213 | 52.13% |
| PPAR gamma | + | 0.6017 | 60.17% |
| Honey bee toxicity | - | 0.9353 | 93.53% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.6170 | 61.70% |
| Fish aquatic toxicity | + | 0.7869 | 78.69% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.47% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.09% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.65% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.33% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.29% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.93% | 91.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.80% | 90.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.26% | 87.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.13% | 85.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.59% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.44% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.97% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.78% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.24% | 97.79% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.27% | 96.00% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 82.33% | 94.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.17% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.10% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.90% | 91.11% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.41% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71349480 |
| LOTUS | LTS0148805 |
| wikiData | Q82736766 |