Tricosa-14,20-dien-3,5,10,12,22-pentayne-1,2,9-triol
| Internal ID | 84091841-f4b2-4166-8d42-21176839ddb1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | tricosa-14,20-dien-3,5,10,12,22-pentayne-1,2,9-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-22(25)19-16-13-14-17-20-23(26)21-24/h1,3-4,9-10,22-26H,5-8,16,19,21H2 |
| InChI Key | YNMSRNKEPGAFHQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O3 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9291 | 92.91% |
| Caco-2 | - | 0.8035 | 80.35% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7413 | 74.13% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8359 | 83.59% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6071 | 60.71% |
| P-glycoprotein inhibitior | - | 0.6501 | 65.01% |
| P-glycoprotein substrate | - | 0.7929 | 79.29% |
| CYP3A4 substrate | + | 0.5075 | 50.75% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.7723 | 77.23% |
| CYP3A4 inhibition | - | 0.8151 | 81.51% |
| CYP2C9 inhibition | - | 0.8515 | 85.15% |
| CYP2C19 inhibition | - | 0.8576 | 85.76% |
| CYP2D6 inhibition | - | 0.9438 | 94.38% |
| CYP1A2 inhibition | - | 0.7171 | 71.71% |
| CYP2C8 inhibition | - | 0.7711 | 77.11% |
| CYP inhibitory promiscuity | - | 0.8714 | 87.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6875 | 68.75% |
| Eye corrosion | + | 0.4681 | 46.81% |
| Eye irritation | - | 0.9190 | 91.90% |
| Skin irritation | - | 0.5558 | 55.58% |
| Skin corrosion | - | 0.6170 | 61.70% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7665 | 76.65% |
| Micronuclear | - | 0.9468 | 94.68% |
| Hepatotoxicity | - | 0.5946 | 59.46% |
| skin sensitisation | - | 0.5734 | 57.34% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6798 | 67.98% |
| Acute Oral Toxicity (c) | III | 0.4538 | 45.38% |
| Estrogen receptor binding | + | 0.7081 | 70.81% |
| Androgen receptor binding | + | 0.5945 | 59.45% |
| Thyroid receptor binding | + | 0.7030 | 70.30% |
| Glucocorticoid receptor binding | + | 0.5703 | 57.03% |
| Aromatase binding | + | 0.5754 | 57.54% |
| PPAR gamma | + | 0.7944 | 79.44% |
| Honey bee toxicity | - | 0.8792 | 87.92% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5878 | 58.78% |
| Fish aquatic toxicity | - | 0.8662 | 86.62% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.78% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.08% | 92.86% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.01% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.88% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.63% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.64% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.95% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.61% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85216132 |
| LOTUS | LTS0009274 |
| wikiData | Q105351010 |