(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol
| Internal ID | 8539170b-2f64-406b-9f09-d32c908e9c22 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)23-20-18-21-24-26/h9-10,19,22,25-27H,2-8,11-17,24H2,1H3/b10-9-,22-19+/t25-/m1/s1 |
| InChI Key | OQJJHNNWSRRUMI-VUWBONDSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40O2 |
| Molecular Weight | 372.60 g/mol |
| Exact Mass | 372.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 5.94 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | - | 0.6324 | 63.24% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4161 | 41.61% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8092 | 80.92% |
| OATP1B3 inhibitior | + | 0.9169 | 91.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7680 | 76.80% |
| P-glycoprotein inhibitior | - | 0.6657 | 66.57% |
| P-glycoprotein substrate | - | 0.8432 | 84.32% |
| CYP3A4 substrate | - | 0.5545 | 55.45% |
| CYP2C9 substrate | - | 0.6277 | 62.77% |
| CYP2D6 substrate | - | 0.7690 | 76.90% |
| CYP3A4 inhibition | - | 0.7363 | 73.63% |
| CYP2C9 inhibition | - | 0.8112 | 81.12% |
| CYP2C19 inhibition | - | 0.7979 | 79.79% |
| CYP2D6 inhibition | - | 0.8504 | 85.04% |
| CYP1A2 inhibition | + | 0.6047 | 60.47% |
| CYP2C8 inhibition | - | 0.7769 | 77.69% |
| CYP inhibitory promiscuity | + | 0.5697 | 56.97% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Non-required | 0.6661 | 66.61% |
| Eye corrosion | + | 0.6115 | 61.15% |
| Eye irritation | - | 0.7311 | 73.11% |
| Skin irritation | - | 0.5706 | 57.06% |
| Skin corrosion | - | 0.9245 | 92.45% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4364 | 43.64% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7347 | 73.47% |
| skin sensitisation | + | 0.8335 | 83.35% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.9531 | 95.31% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6079 | 60.79% |
| Acute Oral Toxicity (c) | III | 0.7431 | 74.31% |
| Estrogen receptor binding | + | 0.7506 | 75.06% |
| Androgen receptor binding | - | 0.7029 | 70.29% |
| Thyroid receptor binding | + | 0.6951 | 69.51% |
| Glucocorticoid receptor binding | - | 0.6112 | 61.12% |
| Aromatase binding | - | 0.5508 | 55.08% |
| PPAR gamma | + | 0.6652 | 66.52% |
| Honey bee toxicity | - | 0.9426 | 94.26% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5926 | 59.26% |
| Fish aquatic toxicity | + | 0.8994 | 89.94% |
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 | 97.32% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.15% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.96% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.67% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.64% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 91.60% | 87.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.25% | 91.81% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.62% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.83% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.75% | 93.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.88% | 95.58% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.46% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.22% | 94.45% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 83.57% | 86.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.37% | 91.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.23% | 93.31% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.59% | 97.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.33% | 97.79% |
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 | 11245738 |
| LOTUS | LTS0129520 |
| wikiData | Q105196878 |