(E,3R)-16-methylicos-4-en-1-yn-3-ol
| Internal ID | c18a6abf-df90-433f-acc0-f3cea68233cc |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (E,3R)-16-methylicos-4-en-1-yn-3-ol |
| SMILES (Canonical) | CCCCC(C)CCCCCCCCCCC=CC(C#C)O |
| SMILES (Isomeric) | CCCCC(C)CCCCCCCCCC/C=C/[C@H](C#C)O |
| InChI | InChI=1S/C21H38O/c1-4-6-17-20(3)18-15-13-11-9-7-8-10-12-14-16-19-21(22)5-2/h2,16,19-22H,4,6-15,17-18H2,1,3H3/b19-16+/t20?,21-/m0/s1 |
| InChI Key | SURKFLRAAGNOJW-KSMWGRPJSA-N |
| Popularity | 1 reference 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 | + | 0.9866 | 98.66% |
| Caco-2 | + | 0.7090 | 70.90% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.3168 | 31.68% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.8737 | 87.37% |
| OATP1B3 inhibitior | + | 0.9194 | 91.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5873 | 58.73% |
| P-glycoprotein inhibitior | - | 0.7629 | 76.29% |
| P-glycoprotein substrate | - | 0.8550 | 85.50% |
| CYP3A4 substrate | - | 0.5804 | 58.04% |
| CYP2C9 substrate | - | 0.7806 | 78.06% |
| CYP2D6 substrate | - | 0.7500 | 75.00% |
| CYP3A4 inhibition | - | 0.8987 | 89.87% |
| CYP2C9 inhibition | - | 0.8504 | 85.04% |
| CYP2C19 inhibition | - | 0.8666 | 86.66% |
| CYP2D6 inhibition | - | 0.9159 | 91.59% |
| CYP1A2 inhibition | + | 0.6724 | 67.24% |
| CYP2C8 inhibition | - | 0.8901 | 89.01% |
| CYP inhibitory promiscuity | - | 0.5238 | 52.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6446 | 64.46% |
| Eye corrosion | + | 0.7817 | 78.17% |
| Eye irritation | - | 0.8395 | 83.95% |
| Skin irritation | + | 0.6134 | 61.34% |
| Skin corrosion | - | 0.9044 | 90.44% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6729 | 67.29% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5645 | 56.45% |
| skin sensitisation | + | 0.9765 | 97.65% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.8292 | 82.92% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6679 | 66.79% |
| Acute Oral Toxicity (c) | III | 0.7116 | 71.16% |
| Estrogen receptor binding | + | 0.5626 | 56.26% |
| Androgen receptor binding | - | 0.7934 | 79.34% |
| Thyroid receptor binding | + | 0.7126 | 71.26% |
| Glucocorticoid receptor binding | - | 0.5615 | 56.15% |
| Aromatase binding | - | 0.6160 | 61.60% |
| PPAR gamma | + | 0.7677 | 76.77% |
| Honey bee toxicity | - | 0.9706 | 97.06% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5832 | 58.32% |
| Fish aquatic toxicity | + | 0.9665 | 96.65% |
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 | 96.64% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.92% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.29% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.44% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.15% | 92.86% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.85% | 87.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.37% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.34% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.18% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.42% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.39% | 91.81% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.89% | 89.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.52% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.14% | 85.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.14% | 97.79% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 84.92% | 95.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.37% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.34% | 96.47% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.76% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.61% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.34% | 99.35% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.95% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.90% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.45% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.30% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9995341 |
| LOTUS | LTS0264563 |
| wikiData | Q105261334 |