9,10-Heptacosadiene
| Internal ID | fd20cde3-b9a8-4fb3-a9d3-7af26e263251 |
| Taxonomy | Allenes > Acyclic allenes |
| IUPAC Name | |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCC=C=CCCCCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCC=C=CCCCCCCCC |
| InChI | InChI=1S/C27H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,21H,3-16,18,20,22-27H2,1-2H3 |
| InChI Key | XEQXUNAXOZVXKX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H52 |
| Molecular Weight | 376.70 g/mol |
| Exact Mass | 376.406901659 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 13.00 |
| Atomic LogP (AlogP) | 10.32 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 22 |
| RefChem:107526 |
| SCHEMBL31508789 |
| LMFA11000532 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.5340 | 53.40% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4683 | 46.83% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.9037 | 90.37% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5456 | 54.56% |
| P-glycoprotein inhibitior | - | 0.6699 | 66.99% |
| P-glycoprotein substrate | - | 0.9252 | 92.52% |
| CYP3A4 substrate | - | 0.6790 | 67.90% |
| CYP2C9 substrate | - | 0.8281 | 82.81% |
| CYP2D6 substrate | - | 0.7393 | 73.93% |
| CYP3A4 inhibition | - | 0.9849 | 98.49% |
| CYP2C9 inhibition | - | 0.9314 | 93.14% |
| CYP2C19 inhibition | - | 0.9425 | 94.25% |
| CYP2D6 inhibition | - | 0.9380 | 93.80% |
| CYP1A2 inhibition | + | 0.5051 | 50.51% |
| CYP2C8 inhibition | - | 0.9118 | 91.18% |
| CYP inhibitory promiscuity | - | 0.6865 | 68.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5827 | 58.27% |
| Eye corrosion | + | 0.9822 | 98.22% |
| Eye irritation | + | 0.7910 | 79.10% |
| Skin irritation | + | 0.8759 | 87.59% |
| Skin corrosion | - | 0.9834 | 98.34% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4623 | 46.23% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6008 | 60.08% |
| skin sensitisation | + | 0.9753 | 97.53% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | - | 0.9970 | 99.70% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.6739 | 67.39% |
| Acute Oral Toxicity (c) | III | 0.8244 | 82.44% |
| Estrogen receptor binding | + | 0.7361 | 73.61% |
| Androgen receptor binding | - | 0.7689 | 76.89% |
| Thyroid receptor binding | + | 0.7348 | 73.48% |
| Glucocorticoid receptor binding | - | 0.6849 | 68.49% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6160 | 61.60% |
| Honey bee toxicity | - | 0.9824 | 98.24% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.8770 | 87.70% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.90% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.01% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.10% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.20% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.07% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.71% | 91.81% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.02% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.88% | 90.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.91% | 85.94% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.81% | 87.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.56% | 97.79% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.00% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.69% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56936207 |
| LOTUS | LTS0085104 |
| wikiData | Q105326549 |