2,3-bis[7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoyloxy]propyl 7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoate
| Internal ID | d10e39db-ff8a-45b2-983d-6c0950eebb09 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Triradylcglycerols > Triacylglycerols |
| IUPAC Name | 2,3-bis[7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoyloxy]propyl 7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C57H68O9/c1-4-7-10-13-16-19-28-37-49-52(64-49)40-31-22-25-34-43-55(58)61-46-48(63-57(60)45-36-27-24-33-42-54-51(66-54)39-30-21-18-15-12-9-6-3)47-62-56(59)44-35-26-23-32-41-53-50(65-53)38-29-20-17-14-11-8-5-2/h7-18,48-54H,4-6,19-21,28-30,34-39,43-47H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,17-14-,18-15-/t49-,50-,51-,52-,53-,54-/m0/s1 |
| InChI Key | DXOVAENMTDGRER-DWIHHQIHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C57H68O9 |
| Molecular Weight | 897.10 g/mol |
| Exact Mass | 896.48633374 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 11.10 |
| Atomic LogP (AlogP) | 9.73 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
![2D Structure of 2,3-bis[7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoyloxy]propyl 7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoate](https://plantaedb.com/storage/docs/compounds/2023/11/cc95b670-87ee-11ee-babb-79f1bcaf550b.jpg "2D Structure of 2,3-bis[7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoyloxy]propyl 7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9039 | 90.39% |
| Caco-2 | - | 0.8493 | 84.93% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8135 | 81.35% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8089 | 80.89% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9825 | 98.25% |
| P-glycoprotein inhibitior | + | 0.7636 | 76.36% |
| P-glycoprotein substrate | - | 0.6717 | 67.17% |
| CYP3A4 substrate | + | 0.6369 | 63.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | - | 0.6666 | 66.66% |
| CYP2C9 inhibition | - | 0.8009 | 80.09% |
| CYP2C19 inhibition | - | 0.7063 | 70.63% |
| CYP2D6 inhibition | - | 0.9095 | 90.95% |
| CYP1A2 inhibition | - | 0.7279 | 72.79% |
| CYP2C8 inhibition | + | 0.4771 | 47.71% |
| CYP inhibitory promiscuity | - | 0.7558 | 75.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7143 | 71.43% |
| Carcinogenicity (trinary) | Non-required | 0.6364 | 63.64% |
| Eye corrosion | - | 0.9013 | 90.13% |
| Eye irritation | - | 0.8927 | 89.27% |
| Skin irritation | - | 0.6933 | 69.33% |
| Skin corrosion | - | 0.8945 | 89.45% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7308 | 73.08% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5157 | 51.57% |
| skin sensitisation | - | 0.6326 | 63.26% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.7849 | 78.49% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5397 | 53.97% |
| Acute Oral Toxicity (c) | III | 0.8007 | 80.07% |
| Estrogen receptor binding | + | 0.8322 | 83.22% |
| Androgen receptor binding | + | 0.6385 | 63.85% |
| Thyroid receptor binding | + | 0.5163 | 51.63% |
| Glucocorticoid receptor binding | + | 0.6524 | 65.24% |
| Aromatase binding | + | 0.6020 | 60.20% |
| PPAR gamma | + | 0.7026 | 70.26% |
| Honey bee toxicity | - | 0.7645 | 76.45% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6428 | 64.28% |
| Fish aquatic toxicity | + | 0.9017 | 90.17% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.18% | 99.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.51% | 96.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.92% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.26% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.97% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.85% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.12% | 89.34% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.57% | 97.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.11% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.66% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.46% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.53% | 83.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.20% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101690770 |
| LOTUS | LTS0067070 |
| wikiData | Q75059950 |