(6R,7E,16Z,28Z)-hentriaconta-7,16,28-trien-2,4,30-triyne-1,6-diol
| Internal ID | 4796f62e-daed-4b23-9c4e-a30ea010da21 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (6R,7E,16Z,28Z)-hentriaconta-7,16,28-trien-2,4,30-triyne-1,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O2/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/h1,3-4,15-16,25,28,31-33H,5-14,17-23,30H2/b4-3-,16-15-,28-25+/t31-/m1/s1 |
| InChI Key | WDXFLISWHBNITQ-KONBUUHKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H46O2 |
| Molecular Weight | 450.70 g/mol |
| Exact Mass | 450.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 7.28 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9592 | 95.92% |
| Caco-2 | - | 0.8044 | 80.44% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6124 | 61.24% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8552 | 85.52% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6432 | 64.32% |
| P-glycoprotein inhibitior | - | 0.4446 | 44.46% |
| P-glycoprotein substrate | - | 0.8757 | 87.57% |
| CYP3A4 substrate | - | 0.5475 | 54.75% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.7581 | 75.81% |
| CYP3A4 inhibition | - | 0.8691 | 86.91% |
| CYP2C9 inhibition | - | 0.7419 | 74.19% |
| CYP2C19 inhibition | - | 0.8090 | 80.90% |
| CYP2D6 inhibition | - | 0.9280 | 92.80% |
| CYP1A2 inhibition | - | 0.6607 | 66.07% |
| CYP2C8 inhibition | - | 0.7552 | 75.52% |
| CYP inhibitory promiscuity | - | 0.5631 | 56.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6422 | 64.22% |
| Eye corrosion | + | 0.8470 | 84.70% |
| Eye irritation | - | 0.8765 | 87.65% |
| Skin irritation | - | 0.5381 | 53.81% |
| Skin corrosion | - | 0.6297 | 62.97% |
| Ames mutagenesis | - | 0.6583 | 65.83% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8241 | 82.41% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7662 | 76.62% |
| skin sensitisation | + | 0.5763 | 57.63% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7076 | 70.76% |
| Acute Oral Toxicity (c) | III | 0.4948 | 49.48% |
| Estrogen receptor binding | + | 0.8013 | 80.13% |
| Androgen receptor binding | + | 0.5382 | 53.82% |
| Thyroid receptor binding | + | 0.6227 | 62.27% |
| Glucocorticoid receptor binding | - | 0.5343 | 53.43% |
| Aromatase binding | + | 0.5434 | 54.34% |
| PPAR gamma | + | 0.5849 | 58.49% |
| Honey bee toxicity | - | 0.8850 | 88.50% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5724 | 57.24% |
| Fish aquatic toxicity | - | 0.5897 | 58.97% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.78% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.59% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.96% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.65% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.13% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.41% | 96.09% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 85.71% | 92.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.61% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.38% | 96.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.08% | 87.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11259480 |
| LOTUS | LTS0257920 |
| wikiData | Q105302755 |