(Z,29R)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid
| Internal ID | e0c94351-bfac-4d32-9193-f85d9afd110b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | (Z,29R)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H54O3/c1-3-31(33)28-24-20-16-13-12-15-19-23-27-30(2)26-22-18-14-10-8-6-4-5-7-9-11-17-21-25-29-32(34)35/h1,17,21,30-31,33H,4-16,18-20,22-24,26-28H2,2H3,(H,34,35)/b21-17-/t30?,31-/m0/s1 |
| InChI Key | MYMNWIAYDLJMQH-OKBGSMQMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H54O3 |
| Molecular Weight | 486.80 g/mol |
| Exact Mass | 486.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 12.60 |
| Atomic LogP (AlogP) | 8.84 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | - | 0.7674 | 76.74% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7196 | 71.96% |
| OATP2B1 inhibitior | + | 0.5716 | 57.16% |
| OATP1B1 inhibitior | + | 0.8573 | 85.73% |
| OATP1B3 inhibitior | + | 0.8838 | 88.38% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6268 | 62.68% |
| P-glycoprotein inhibitior | - | 0.5141 | 51.41% |
| P-glycoprotein substrate | - | 0.7802 | 78.02% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6069 | 60.69% |
| CYP2D6 substrate | - | 0.8732 | 87.32% |
| CYP3A4 inhibition | - | 0.8672 | 86.72% |
| CYP2C9 inhibition | - | 0.8647 | 86.47% |
| CYP2C19 inhibition | - | 0.9203 | 92.03% |
| CYP2D6 inhibition | - | 0.9522 | 95.22% |
| CYP1A2 inhibition | + | 0.6726 | 67.26% |
| CYP2C8 inhibition | - | 0.8744 | 87.44% |
| CYP inhibitory promiscuity | - | 0.8981 | 89.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7235 | 72.35% |
| Carcinogenicity (trinary) | Non-required | 0.7101 | 71.01% |
| Eye corrosion | + | 0.5000 | 50.00% |
| Eye irritation | - | 0.8180 | 81.80% |
| Skin irritation | + | 0.5217 | 52.17% |
| Skin corrosion | - | 0.7493 | 74.93% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7373 | 73.73% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5196 | 51.96% |
| skin sensitisation | + | 0.6039 | 60.39% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7890 | 78.90% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7603 | 76.03% |
| Acute Oral Toxicity (c) | III | 0.5932 | 59.32% |
| Estrogen receptor binding | + | 0.6554 | 65.54% |
| Androgen receptor binding | - | 0.6667 | 66.67% |
| Thyroid receptor binding | + | 0.5383 | 53.83% |
| Glucocorticoid receptor binding | + | 0.6127 | 61.27% |
| Aromatase binding | - | 0.5424 | 54.24% |
| PPAR gamma | + | 0.5349 | 53.49% |
| Honey bee toxicity | - | 0.9386 | 93.86% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5176 | 51.76% |
| Fish aquatic toxicity | + | 0.9513 | 95.13% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.26% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.58% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.41% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.98% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.26% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.31% | 96.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.29% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.53% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.62% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.70% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.99% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102316945 |
| LOTUS | LTS0167586 |
| wikiData | Q105175039 |