[(2S)-2-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-2-oxononadec-10-enoxy]ethyl] (Z)-octadec-9-enoate
| Internal ID | 90caa90c-24db-48f7-9b5a-065b5e74425d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(2S)-2-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-2-oxononadec-10-enoxy]ethyl] (Z)-octadec-9-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54(58)52-62-57(63-56(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-61-55(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,57H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t57-/m0/s1 |
| InChI Key | BAECOWNUKCLBPZ-HIUWNOOHSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C57H104O6 |
| Molecular Weight | 885.40 g/mol |
| Exact Mass | 884.78329103 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 22.20 |
| Atomic LogP (AlogP) | 18.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 51 |
| There are no found synonyms. |
![2D Structure of [(2S)-2-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-2-oxononadec-10-enoxy]ethyl] (Z)-octadec-9-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-z-octadec-9-enoyloxy-2-z-2-oxononadec-10-enoxyethyl-z-octadec-9-enoate.jpg "2D Structure of [(2S)-2-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-2-oxononadec-10-enoxy]ethyl] (Z)-octadec-9-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9698 | 96.98% |
| Caco-2 | - | 0.8093 | 80.93% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7145 | 71.45% |
| OATP2B1 inhibitior | - | 0.7157 | 71.57% |
| OATP1B1 inhibitior | + | 0.8374 | 83.74% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8585 | 85.85% |
| P-glycoprotein inhibitior | + | 0.7316 | 73.16% |
| P-glycoprotein substrate | - | 0.7644 | 76.44% |
| CYP3A4 substrate | + | 0.5433 | 54.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8665 | 86.65% |
| CYP3A4 inhibition | - | 0.8012 | 80.12% |
| CYP2C9 inhibition | - | 0.8813 | 88.13% |
| CYP2C19 inhibition | - | 0.7771 | 77.71% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.8125 | 81.25% |
| CYP2C8 inhibition | - | 0.7965 | 79.65% |
| CYP inhibitory promiscuity | - | 0.8092 | 80.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6523 | 65.23% |
| Carcinogenicity (trinary) | Non-required | 0.5477 | 54.77% |
| Eye corrosion | - | 0.7284 | 72.84% |
| Eye irritation | - | 0.8288 | 82.88% |
| Skin irritation | - | 0.6892 | 68.92% |
| Skin corrosion | - | 0.9815 | 98.15% |
| Ames mutagenesis | - | 0.8237 | 82.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6544 | 65.44% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5967 | 59.67% |
| skin sensitisation | - | 0.9321 | 93.21% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7266 | 72.66% |
| Acute Oral Toxicity (c) | IV | 0.6768 | 67.68% |
| Estrogen receptor binding | + | 0.7845 | 78.45% |
| Androgen receptor binding | - | 0.7588 | 75.88% |
| Thyroid receptor binding | - | 0.6541 | 65.41% |
| Glucocorticoid receptor binding | - | 0.5757 | 57.57% |
| Aromatase binding | - | 0.5666 | 56.66% |
| PPAR gamma | + | 0.5484 | 54.84% |
| Honey bee toxicity | - | 0.9341 | 93.41% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.8878 | 88.78% |
| Fish aquatic toxicity | + | 0.9716 | 97.16% |
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 | 98.70% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.43% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.82% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.53% | 92.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.30% | 98.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.68% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.27% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.94% | 92.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.80% | 95.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.61% | 97.21% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.36% | 97.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.15% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.88% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.73% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.86% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.85% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.26% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.24% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.48% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 154497621 |
| LOTUS | LTS0265845 |
| wikiData | Q104922127 |