9-Heptacosa-8,10,26-trien-7-yloxyheptacosa-7,26-dien-10-ol
| Internal ID | c3babf93-fb2b-4a56-b156-5fede33b660b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 9-heptacosa-8,10,26-trien-7-yloxyheptacosa-7,26-dien-10-ol |
| SMILES (Canonical) | CCCCCCC=CC(C(CCCCCCCCCCCCCCCC=C)O)OC(CCCCCC)C=CC=CCCCCCCCCCCCCCCC=C |
| SMILES (Isomeric) | CCCCCCC=CC(C(CCCCCCCCCCCCCCCC=C)O)OC(CCCCCC)C=CC=CCCCCCCCCCCCCCCC=C |
| InChI | InChI=1S/C54H100O2/c1-5-9-13-17-20-22-24-26-28-29-30-32-33-35-37-39-41-45-49-52(48-44-16-12-8-4)56-54(51-47-43-19-15-11-7-3)53(55)50-46-42-40-38-36-34-31-27-25-23-21-18-14-10-6-2/h5-6,39,41,45,47,49,51-55H,1-2,7-38,40,42-44,46,48,50H2,3-4H3 |
| InChI Key | IJUUBJYIBHIEAM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H100O2 |
| Molecular Weight | 781.40 g/mol |
| Exact Mass | 780.77233243 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 23.20 |
| Atomic LogP (AlogP) | 18.40 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 47 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | - | 0.8163 | 81.63% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.4893 | 48.93% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8692 | 86.92% |
| OATP1B3 inhibitior | + | 0.8830 | 88.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8515 | 85.15% |
| P-glycoprotein inhibitior | + | 0.6705 | 67.05% |
| P-glycoprotein substrate | - | 0.7247 | 72.47% |
| CYP3A4 substrate | + | 0.5557 | 55.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7475 | 74.75% |
| CYP3A4 inhibition | - | 0.8598 | 85.98% |
| CYP2C9 inhibition | - | 0.8775 | 87.75% |
| CYP2C19 inhibition | - | 0.8087 | 80.87% |
| CYP2D6 inhibition | - | 0.9066 | 90.66% |
| CYP1A2 inhibition | + | 0.6025 | 60.25% |
| CYP2C8 inhibition | - | 0.5631 | 56.31% |
| CYP inhibitory promiscuity | - | 0.7777 | 77.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.7372 | 73.72% |
| Eye corrosion | + | 0.6398 | 63.98% |
| Eye irritation | - | 0.8710 | 87.10% |
| Skin irritation | + | 0.5416 | 54.16% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8088 | 80.88% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5948 | 59.48% |
| skin sensitisation | + | 0.9272 | 92.72% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.7974 | 79.74% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5880 | 58.80% |
| Acute Oral Toxicity (c) | III | 0.6813 | 68.13% |
| Estrogen receptor binding | + | 0.6806 | 68.06% |
| Androgen receptor binding | - | 0.5238 | 52.38% |
| Thyroid receptor binding | - | 0.6355 | 63.55% |
| Glucocorticoid receptor binding | - | 0.5145 | 51.45% |
| Aromatase binding | - | 0.6047 | 60.47% |
| PPAR gamma | + | 0.5283 | 52.83% |
| Honey bee toxicity | - | 0.8552 | 85.52% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.6875 | 68.75% |
| Fish aquatic toxicity | + | 0.9199 | 91.99% |
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 | 96.94% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.17% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.48% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.04% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 91.73% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.66% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.26% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.89% | 92.86% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 89.81% | 98.35% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.85% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.39% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.25% | 89.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.06% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.72% | 91.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.71% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.69% | 90.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.50% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.92% | 96.47% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.72% | 93.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.68% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.00% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.61% | 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 | 85614921 |
| LOTUS | LTS0086691 |
| wikiData | Q105114153 |