(E,3R)-19-methylicos-4-en-1-yn-3-ol
| Internal ID | d694e704-03dd-49cc-bc33-313f8340d4bd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (E,3R)-19-methylicos-4-en-1-yn-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H38O/c1-4-21(22)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(2)3/h1,17,19-22H,5-16,18H2,2-3H3/b19-17+/t21-/m0/s1 |
| InChI Key | WWRPDXSKUHAOGI-UITZCYDRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H38O |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.292265831 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 6.26 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | + | 0.6589 | 65.89% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4105 | 41.05% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9152 | 91.52% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6466 | 64.66% |
| P-glycoprotein inhibitior | - | 0.8020 | 80.20% |
| P-glycoprotein substrate | - | 0.8914 | 89.14% |
| CYP3A4 substrate | - | 0.5966 | 59.66% |
| CYP2C9 substrate | - | 0.7806 | 78.06% |
| CYP2D6 substrate | - | 0.7500 | 75.00% |
| CYP3A4 inhibition | - | 0.9407 | 94.07% |
| CYP2C9 inhibition | - | 0.8619 | 86.19% |
| CYP2C19 inhibition | - | 0.8683 | 86.83% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | - | 0.5095 | 50.95% |
| CYP2C8 inhibition | - | 0.9484 | 94.84% |
| CYP inhibitory promiscuity | - | 0.6881 | 68.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.6897 | 68.97% |
| Eye corrosion | + | 0.8131 | 81.31% |
| Eye irritation | - | 0.8488 | 84.88% |
| Skin irritation | + | 0.7003 | 70.03% |
| Skin corrosion | - | 0.9033 | 90.33% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7053 | 70.53% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5179 | 51.79% |
| skin sensitisation | + | 0.9633 | 96.33% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8570 | 85.70% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7423 | 74.23% |
| Acute Oral Toxicity (c) | III | 0.7805 | 78.05% |
| Estrogen receptor binding | - | 0.5817 | 58.17% |
| Androgen receptor binding | - | 0.8575 | 85.75% |
| Thyroid receptor binding | + | 0.6416 | 64.16% |
| Glucocorticoid receptor binding | - | 0.5288 | 52.88% |
| Aromatase binding | - | 0.7246 | 72.46% |
| PPAR gamma | + | 0.6051 | 60.51% |
| Honey bee toxicity | - | 0.9500 | 95.00% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9599 | 95.99% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.70% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.09% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.67% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.47% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.33% | 87.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.11% | 91.11% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 87.19% | 92.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.01% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.92% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.12% | 96.47% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.03% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.29% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.81% | 97.21% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.72% | 95.58% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.61% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.56% | 92.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.52% | 94.73% |
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 | 10063778 |
| LOTUS | LTS0073359 |
| wikiData | Q105314233 |