(6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol
| Internal ID | ec7a1614-5197-49a9-bceb-7120541e4d80 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-31(33)29-26-24-27-30-32/h1,3-4,15-16,31-33H,5-14,17-23,25,28,30H2/b4-3-,16-15-/t31-/m1/s1 |
| InChI Key | QTDVGQSMCLKQMP-VJKYYWCWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H48O2 |
| Molecular Weight | 452.70 g/mol |
| Exact Mass | 452.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 10.10 |
| Atomic LogP (AlogP) | 7.50 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9694 | 96.94% |
| Caco-2 | - | 0.7848 | 78.48% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6669 | 66.69% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8784 | 87.84% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4750 | 47.50% |
| P-glycoprotein inhibitior | - | 0.5221 | 52.21% |
| P-glycoprotein substrate | - | 0.8383 | 83.83% |
| CYP3A4 substrate | - | 0.5254 | 52.54% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.7581 | 75.81% |
| CYP3A4 inhibition | - | 0.8765 | 87.65% |
| CYP2C9 inhibition | - | 0.7869 | 78.69% |
| CYP2C19 inhibition | - | 0.8730 | 87.30% |
| CYP2D6 inhibition | - | 0.9325 | 93.25% |
| CYP1A2 inhibition | - | 0.6238 | 62.38% |
| CYP2C8 inhibition | - | 0.7851 | 78.51% |
| CYP inhibitory promiscuity | - | 0.7415 | 74.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.6805 | 68.05% |
| Eye corrosion | + | 0.6497 | 64.97% |
| Eye irritation | - | 0.8599 | 85.99% |
| Skin irritation | - | 0.6025 | 60.25% |
| Skin corrosion | - | 0.8279 | 82.79% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8386 | 83.86% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7361 | 73.61% |
| skin sensitisation | + | 0.5704 | 57.04% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6702 | 67.02% |
| Acute Oral Toxicity (c) | III | 0.5500 | 55.00% |
| Estrogen receptor binding | + | 0.7930 | 79.30% |
| Androgen receptor binding | - | 0.5052 | 50.52% |
| Thyroid receptor binding | + | 0.6553 | 65.53% |
| Glucocorticoid receptor binding | - | 0.5194 | 51.94% |
| Aromatase binding | + | 0.5680 | 56.80% |
| PPAR gamma | + | 0.5624 | 56.24% |
| Honey bee toxicity | - | 0.9253 | 92.53% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5177 | 51.77% |
| Fish aquatic toxicity | - | 0.7856 | 78.56% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.54% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.67% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.81% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.18% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.41% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.16% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.91% | 97.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.37% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.28% | 94.45% |
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 | 11408374 |
| LOTUS | LTS0193723 |
| wikiData | Q105227652 |