(3S,5Z,14S,21Z,27Z,42Z)-pentatetraconta-5,21,27,42-tetraen-1,12,15,44-tetrayne-3,14-diol
| Internal ID | 653b4af0-22f7-44b6-8f25-cff59b57631a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3S,5Z,14S,21Z,27Z,42Z)-pentatetraconta-5,21,27,42-tetraen-1,12,15,44-tetrayne-3,14-diol |
| SMILES (Canonical) | C#CC=CCCCCCCCCCCCCCC=CCCCCC=CCCCCC#CC(C#CCCCCCC=CCC(C#C)O)O |
| SMILES (Isomeric) | C#C/C=C\CCCCCCCCCCCCC/C=C\CCCC/C=C\CCCCC#C[C@H](C#CCCCCC/C=C\C[C@@H](C#C)O)O |
| InChI | InChI=1S/C45H68O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-36-39-42-45(47)43-40-37-34-31-30-32-35-38-41-44(46)4-2/h1-2,5-6,20-21,26-27,35,38,44-47H,7-19,22-25,28-34,36-37,41H2/b6-5-,21-20-,27-26-,38-35-/t44-,45-/m1/s1 |
| InChI Key | HBKXVTVONMOYGD-ZRWNKCLUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H68O2 |
| Molecular Weight | 641.00 g/mol |
| Exact Mass | 640.52193141 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 14.90 |
| Atomic LogP (AlogP) | 11.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9626 | 96.26% |
| Caco-2 | - | 0.8221 | 82.21% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5414 | 54.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9086 | 90.86% |
| P-glycoprotein inhibitior | + | 0.6840 | 68.40% |
| P-glycoprotein substrate | - | 0.9032 | 90.32% |
| CYP3A4 substrate | - | 0.5316 | 53.16% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.7375 | 73.75% |
| CYP3A4 inhibition | - | 0.8761 | 87.61% |
| CYP2C9 inhibition | - | 0.7684 | 76.84% |
| CYP2C19 inhibition | - | 0.8749 | 87.49% |
| CYP2D6 inhibition | - | 0.9523 | 95.23% |
| CYP1A2 inhibition | - | 0.5553 | 55.53% |
| CYP2C8 inhibition | - | 0.5960 | 59.60% |
| CYP inhibitory promiscuity | - | 0.6562 | 65.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6115 | 61.15% |
| Eye corrosion | + | 0.8231 | 82.31% |
| Eye irritation | - | 0.8734 | 87.34% |
| Skin irritation | + | 0.5994 | 59.94% |
| Skin corrosion | - | 0.6562 | 65.62% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8504 | 85.04% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5287 | 52.87% |
| skin sensitisation | + | 0.7684 | 76.84% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.9048 | 90.48% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8045 | 80.45% |
| Acute Oral Toxicity (c) | III | 0.5544 | 55.44% |
| Estrogen receptor binding | + | 0.7914 | 79.14% |
| Androgen receptor binding | + | 0.6462 | 64.62% |
| Thyroid receptor binding | + | 0.5723 | 57.23% |
| Glucocorticoid receptor binding | + | 0.5404 | 54.04% |
| Aromatase binding | + | 0.6337 | 63.37% |
| PPAR gamma | + | 0.5525 | 55.25% |
| Honey bee toxicity | - | 0.9056 | 90.56% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5824 | 58.24% |
| Fish aquatic toxicity | - | 0.6797 | 67.97% |
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 | 93.40% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.28% | 91.11% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 92.77% | 92.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.38% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.06% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.52% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.13% | 97.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.25% | 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 | 163067952 |
| LOTUS | LTS0123580 |
| wikiData | Q105025358 |