[3-[6-(Aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12,15-trienoate
| Internal ID | a6826f9b-2c73-4ebd-8cef-13d686c46a96 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols |
| IUPAC Name | [3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12,15-trienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H75NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-45,49-51H,3-4,9-10,15-16,21-37,46H2,1-2H3 |
| InChI Key | KZLLZUOCJBTZQU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H75NO9 |
| Molecular Weight | 774.10 g/mol |
| Exact Mass | 773.54418297 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 9.70 |
| Atomic LogP (AlogP) | 8.40 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 33 |
| There are no found synonyms. |
![2D Structure of [3-[6-(Aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12,15-trienoate](https://plantaedb.com/storage/docs/compounds/2023/11/22217b60-8572-11ee-82d1-1b60005f759e.jpg "2D Structure of [3-[6-(Aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12,15-trienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9298 | 92.98% |
| Caco-2 | - | 0.8445 | 84.45% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7678 | 76.78% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | + | 0.7833 | 78.33% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9442 | 94.42% |
| P-glycoprotein inhibitior | + | 0.7413 | 74.13% |
| P-glycoprotein substrate | - | 0.6632 | 66.32% |
| CYP3A4 substrate | + | 0.6184 | 61.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8597 | 85.97% |
| CYP3A4 inhibition | - | 0.8809 | 88.09% |
| CYP2C9 inhibition | - | 0.9056 | 90.56% |
| CYP2C19 inhibition | - | 0.8290 | 82.90% |
| CYP2D6 inhibition | - | 0.8772 | 87.72% |
| CYP1A2 inhibition | - | 0.8142 | 81.42% |
| CYP2C8 inhibition | + | 0.4550 | 45.50% |
| CYP inhibitory promiscuity | - | 0.9469 | 94.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6863 | 68.63% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9011 | 90.11% |
| Skin irritation | - | 0.7939 | 79.39% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3666 | 36.66% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8729 | 87.29% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.9026 | 90.26% |
| Acute Oral Toxicity (c) | III | 0.6624 | 66.24% |
| Estrogen receptor binding | + | 0.7786 | 77.86% |
| Androgen receptor binding | - | 0.6454 | 64.54% |
| Thyroid receptor binding | - | 0.5162 | 51.62% |
| Glucocorticoid receptor binding | - | 0.4837 | 48.37% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6249 | 62.49% |
| Honey bee toxicity | - | 0.8518 | 85.18% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5924 | 59.24% |
| Fish aquatic toxicity | - | 0.6351 | 63.51% |
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 | 98.72% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.74% | 92.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.18% | 96.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.15% | 95.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.95% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.88% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.64% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.32% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.03% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.75% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.39% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.79% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.69% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.78% | 93.56% |
| PubChem | 163068871 |
| LOTUS | LTS0167836 |
| wikiData | Q105148318 |