(E)-17-methylhentriacont-27-en-2,4,30-triyne-1,6,29-triol
| Internal ID | 1f705bba-8a65-48a1-8a02-6dbf9ec72e11 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (E)-17-methylhentriacont-27-en-2,4,30-triyne-1,6,29-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O3/c1-3-31(34)26-20-15-11-6-4-5-9-13-18-24-30(2)25-19-14-10-7-8-12-16-21-27-32(35)28-22-17-23-29-33/h1,20,26,30-35H,4-16,18-19,21,24-25,27,29H2,2H3/b26-20+ |
| InChI Key | MKQMKTFKDFVUJF-LHLOQNFPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O3 |
| Molecular Weight | 484.80 g/mol |
| Exact Mass | 484.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 9.90 |
| Atomic LogP (AlogP) | 6.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 22 |
| NSC718629 |
| NSC-718629 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9724 | 97.24% |
| Caco-2 | - | 0.8010 | 80.10% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6413 | 64.13% |
| OATP2B1 inhibitior | - | 0.5718 | 57.18% |
| OATP1B1 inhibitior | + | 0.8689 | 86.89% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7643 | 76.43% |
| BSEP inhibitior | - | 0.5177 | 51.77% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7072 | 70.72% |
| CYP3A4 substrate | + | 0.5161 | 51.61% |
| CYP2C9 substrate | - | 0.6191 | 61.91% |
| CYP2D6 substrate | - | 0.7800 | 78.00% |
| CYP3A4 inhibition | - | 0.6743 | 67.43% |
| CYP2C9 inhibition | - | 0.8501 | 85.01% |
| CYP2C19 inhibition | - | 0.8784 | 87.84% |
| CYP2D6 inhibition | - | 0.9064 | 90.64% |
| CYP1A2 inhibition | - | 0.5440 | 54.40% |
| CYP2C8 inhibition | - | 0.7904 | 79.04% |
| CYP inhibitory promiscuity | - | 0.7851 | 78.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.7421 | 74.21% |
| Eye corrosion | - | 0.8111 | 81.11% |
| Eye irritation | - | 0.8801 | 88.01% |
| Skin irritation | - | 0.6649 | 66.49% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6748 | 67.48% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6020 | 60.20% |
| skin sensitisation | + | 0.5700 | 57.00% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.9642 | 96.42% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7028 | 70.28% |
| Acute Oral Toxicity (c) | III | 0.4817 | 48.17% |
| Estrogen receptor binding | + | 0.6527 | 65.27% |
| Androgen receptor binding | - | 0.6266 | 62.66% |
| Thyroid receptor binding | + | 0.5368 | 53.68% |
| Glucocorticoid receptor binding | - | 0.5099 | 50.99% |
| Aromatase binding | + | 0.5924 | 59.24% |
| PPAR gamma | - | 0.5087 | 50.87% |
| Honey bee toxicity | - | 0.9154 | 91.54% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5445 | 54.45% |
| Fish aquatic toxicity | + | 0.7716 | 77.16% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.77% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.80% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.03% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.18% | 87.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.36% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.85% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.00% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.81% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.56% | 89.34% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.98% | 97.79% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.30% | 93.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.55% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.06% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.95% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.93% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.83% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5353872 |
| LOTUS | LTS0054201 |
| wikiData | Q105166149 |