[(2S)-3-hydroxy-2-[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 | fbe5f2eb-a93c-4873-a6b1-72438e48c422 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Diradylglycerols > Diacylglycerols > 1,2-diacylglycerols |
| IUPAC Name | [(2S)-3-hydroxy-2-[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/C39H48O7/c1-3-5-7-9-11-13-19-25-34-36(45-34)27-21-15-17-23-29-38(41)43-32-33(31-40)44-39(42)30-24-18-16-22-28-37-35(46-37)26-20-14-12-10-8-6-4-2/h5-12,33-37,40H,3-4,13-14,19-20,23-26,29-32H2,1-2H3/b7-5-,8-6-,11-9-,12-10-/t33-,34-,35-,36-,37-/m0/s1 |
| InChI Key | WANRVFGAADTRAB-GFRIHGCVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H48O7 |
| Molecular Weight | 628.80 g/mol |
| Exact Mass | 628.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 97.90 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.93 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of [(2S)-3-hydroxy-2-[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/2023/11/59e353a0-864c-11ee-bb29-8701b66c54fb.jpg "2D Structure of [(2S)-3-hydroxy-2-[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 | + | 0.8473 | 84.73% |
| Caco-2 | - | 0.8362 | 83.62% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8404 | 84.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8090 | 80.90% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8914 | 89.14% |
| P-glycoprotein inhibitior | + | 0.7557 | 75.57% |
| P-glycoprotein substrate | - | 0.6441 | 64.41% |
| CYP3A4 substrate | + | 0.6493 | 64.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.6845 | 68.45% |
| CYP2C9 inhibition | - | 0.8386 | 83.86% |
| CYP2C19 inhibition | - | 0.7927 | 79.27% |
| CYP2D6 inhibition | - | 0.9158 | 91.58% |
| CYP1A2 inhibition | - | 0.7824 | 78.24% |
| CYP2C8 inhibition | + | 0.4896 | 48.96% |
| CYP inhibitory promiscuity | - | 0.9015 | 90.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7843 | 78.43% |
| Carcinogenicity (trinary) | Non-required | 0.6645 | 66.45% |
| Eye corrosion | - | 0.9399 | 93.99% |
| Eye irritation | - | 0.8971 | 89.71% |
| Skin irritation | - | 0.7065 | 70.65% |
| Skin corrosion | - | 0.8952 | 89.52% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6431 | 64.31% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5657 | 56.57% |
| skin sensitisation | - | 0.7550 | 75.50% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7071 | 70.71% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4860 | 48.60% |
| Acute Oral Toxicity (c) | III | 0.6876 | 68.76% |
| Estrogen receptor binding | + | 0.8414 | 84.14% |
| Androgen receptor binding | + | 0.6269 | 62.69% |
| Thyroid receptor binding | - | 0.4903 | 49.03% |
| Glucocorticoid receptor binding | + | 0.6501 | 65.01% |
| Aromatase binding | + | 0.6168 | 61.68% |
| PPAR gamma | + | 0.6652 | 66.52% |
| Honey bee toxicity | - | 0.7637 | 76.37% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5362 | 53.62% |
| Fish aquatic toxicity | + | 0.7958 | 79.58% |
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 | 96.61% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.61% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.12% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.02% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.89% | 96.38% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.36% | 97.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.91% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.53% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.11% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.55% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.01% | 91.19% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.39% | 89.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.03% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163024623 |
| LOTUS | LTS0265564 |
| wikiData | Q105300336 |