[2-Octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)propanoylamino]methyl]oxan-2-yl]oxypropyl] octadeca-9,12,15-trienoate
| Internal ID | 0023e4b7-e5e6-47c3-94e6-f99b176ed9fc |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols |
| IUPAC Name | [2-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)propanoylamino]methyl]oxan-2-yl]oxypropyl] octadeca-9,12,15-trienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H83NO11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(58)63-42-46(65-50(59)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)43-64-54-53(62)52(61)51(60)47(66-54)41-55-48(57)40-37-44-35-38-45(56)39-36-44/h5-8,11-14,17-20,35-36,38-39,46-47,51-54,56,60-62H,3-4,9-10,15-16,21-34,37,40-43H2,1-2H3,(H,55,57) |
| InChI Key | MXHQMADMQRFPEW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H83NO11 |
| Molecular Weight | 922.20 g/mol |
| Exact Mass | 921.59661246 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 11.50 |
| Atomic LogP (AlogP) | 9.90 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 37 |
| There are no found synonyms. |
![2D Structure of [2-Octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)propanoylamino]methyl]oxan-2-yl]oxypropyl] octadeca-9,12,15-trienoate](https://plantaedb.com/storage/docs/compounds/2023/11/3e7072d0-85ff-11ee-8cd3-6dacf4c2eb9f.jpg "2D Structure of [2-Octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)propanoylamino]methyl]oxan-2-yl]oxypropyl] octadeca-9,12,15-trienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6383 | 63.83% |
| Caco-2 | - | 0.8578 | 85.78% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7918 | 79.18% |
| OATP2B1 inhibitior | - | 0.5734 | 57.34% |
| OATP1B1 inhibitior | + | 0.7596 | 75.96% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9644 | 96.44% |
| P-glycoprotein inhibitior | + | 0.7462 | 74.62% |
| P-glycoprotein substrate | + | 0.6232 | 62.32% |
| CYP3A4 substrate | + | 0.6887 | 68.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8621 | 86.21% |
| CYP3A4 inhibition | - | 0.6753 | 67.53% |
| CYP2C9 inhibition | - | 0.9173 | 91.73% |
| CYP2C19 inhibition | - | 0.8559 | 85.59% |
| CYP2D6 inhibition | - | 0.7700 | 77.00% |
| CYP1A2 inhibition | - | 0.8698 | 86.98% |
| CYP2C8 inhibition | + | 0.7771 | 77.71% |
| CYP inhibitory promiscuity | - | 0.7585 | 75.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6559 | 65.59% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9030 | 90.30% |
| Skin irritation | - | 0.7814 | 78.14% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6846 | 68.46% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.8500 | 85.00% |
| skin sensitisation | - | 0.8809 | 88.09% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.9374 | 93.74% |
| Acute Oral Toxicity (c) | III | 0.7281 | 72.81% |
| Estrogen receptor binding | + | 0.7856 | 78.56% |
| Androgen receptor binding | + | 0.5499 | 54.99% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6120 | 61.20% |
| Aromatase binding | + | 0.5184 | 51.84% |
| PPAR gamma | + | 0.6959 | 69.59% |
| Honey bee toxicity | - | 0.7435 | 74.35% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6624 | 66.24% |
| Fish aquatic toxicity | + | 0.7065 | 70.65% |
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 | 99.34% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.95% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.20% | 95.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.13% | 97.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.74% | 92.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.70% | 85.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.04% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.69% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.97% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.19% | 89.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.84% | 94.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.32% | 93.04% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.39% | 95.64% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.01% | 94.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.87% | 96.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.81% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.02% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.73% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.64% | 94.80% |
| PubChem | 162866634 |
| LOTUS | LTS0112841 |
| wikiData | Q105174149 |