(3R)-19-methylicos-1-yn-3-ol
| Internal ID | e1fd0599-a530-4a11-8e27-8ddbab3c46f9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (3R)-19-methylicos-1-yn-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H40O/c1-4-21(22)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(2)3/h1,20-22H,5-19H2,2-3H3/t21-/m0/s1 |
| InChI Key | SRHQHYAGPLADAU-NRFANRHFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H40O |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.307915895 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 6.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | + | 0.6463 | 64.63% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5343 | 53.43% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.9673 | 96.73% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5575 | 55.75% |
| P-glycoprotein inhibitior | - | 0.8471 | 84.71% |
| P-glycoprotein substrate | - | 0.8845 | 88.45% |
| CYP3A4 substrate | - | 0.6499 | 64.99% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.7039 | 70.39% |
| CYP3A4 inhibition | - | 0.9330 | 93.30% |
| CYP2C9 inhibition | - | 0.8365 | 83.65% |
| CYP2C19 inhibition | - | 0.8730 | 87.30% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | + | 0.5202 | 52.02% |
| CYP2C8 inhibition | - | 0.9803 | 98.03% |
| CYP inhibitory promiscuity | - | 0.8653 | 86.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.7493 | 74.93% |
| Eye corrosion | + | 0.7436 | 74.36% |
| Eye irritation | + | 0.5960 | 59.60% |
| Skin irritation | + | 0.5781 | 57.81% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5785 | 57.85% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6554 | 65.54% |
| skin sensitisation | + | 0.9571 | 95.71% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7853 | 78.53% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6994 | 69.94% |
| Acute Oral Toxicity (c) | III | 0.6617 | 66.17% |
| Estrogen receptor binding | - | 0.7778 | 77.78% |
| Androgen receptor binding | - | 0.8197 | 81.97% |
| Thyroid receptor binding | + | 0.5819 | 58.19% |
| Glucocorticoid receptor binding | - | 0.6664 | 66.64% |
| Aromatase binding | - | 0.7753 | 77.53% |
| PPAR gamma | - | 0.6458 | 64.58% |
| Honey bee toxicity | - | 0.9729 | 97.29% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5576 | 55.76% |
| Fish aquatic toxicity | + | 0.8000 | 80.00% |
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 | 93.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.05% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.88% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.78% | 89.63% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.22% | 87.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.90% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.18% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.85% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.15% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.99% | 91.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.44% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.05% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10470552 |
| LOTUS | LTS0040157 |
| wikiData | Q105259153 |