[2-Hydroxy-3-[7-(3-nona-4,6-dienyloxiran-2-yl)hepta-4,6-diynoyloxy]propyl] 7-(3-nona-4,6-dienyloxiran-2-yl)hepta-4,6-diynoate
| Internal ID | fb91023c-1e4a-4a7a-ade7-e150db8cae53 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Diradylglycerols > Diacylglycerols > 1,3-diacylglycerols |
| IUPAC Name | [2-hydroxy-3-[7-(3-nona-4,6-dienyloxiran-2-yl)hepta-4,6-diynoyloxy]propyl] 7-(3-nona-4,6-dienyloxiran-2-yl)hepta-4,6-diynoate |
| SMILES (Canonical) | CCC=CC=CCCCC1C(O1)C#CC#CCCC(=O)OCC(COC(=O)CCC#CC#CC2C(O2)CCCC=CC=CCC)O |
| SMILES (Isomeric) | CCC=CC=CCCCC1C(O1)C#CC#CCCC(=O)OCC(COC(=O)CCC#CC#CC2C(O2)CCCC=CC=CCC)O |
| 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)43-31-33(40)32-44-39(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 |
| InChI Key | WVKNISGQYHZRGL-UHFFFAOYSA-N |
| Popularity | 0 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 [2-Hydroxy-3-[7-(3-nona-4,6-dienyloxiran-2-yl)hepta-4,6-diynoyloxy]propyl] 7-(3-nona-4,6-dienyloxiran-2-yl)hepta-4,6-diynoate](https://plantaedb.com/storage/docs/compounds/2023/11/7d054db0-7fe6-11ee-ab7e-d50182911bc2.jpg "2D Structure of [2-Hydroxy-3-[7-(3-nona-4,6-dienyloxiran-2-yl)hepta-4,6-diynoyloxy]propyl] 7-(3-nona-4,6-dienyloxiran-2-yl)hepta-4,6-diynoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8601 | 86.01% |
| Caco-2 | - | 0.8432 | 84.32% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8376 | 83.76% |
| OATP2B1 inhibitior | - | 0.7182 | 71.82% |
| OATP1B1 inhibitior | + | 0.8341 | 83.41% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8310 | 83.10% |
| P-glycoprotein inhibitior | + | 0.7471 | 74.71% |
| P-glycoprotein substrate | - | 0.7181 | 71.81% |
| CYP3A4 substrate | + | 0.6260 | 62.60% |
| CYP2C9 substrate | - | 0.8289 | 82.89% |
| CYP2D6 substrate | - | 0.8648 | 86.48% |
| CYP3A4 inhibition | - | 0.6938 | 69.38% |
| CYP2C9 inhibition | - | 0.8618 | 86.18% |
| CYP2C19 inhibition | - | 0.8250 | 82.50% |
| CYP2D6 inhibition | - | 0.9162 | 91.62% |
| CYP1A2 inhibition | - | 0.8336 | 83.36% |
| CYP2C8 inhibition | - | 0.6127 | 61.27% |
| CYP inhibitory promiscuity | - | 0.9327 | 93.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6910 | 69.10% |
| Eye corrosion | - | 0.9247 | 92.47% |
| Eye irritation | - | 0.8961 | 89.61% |
| Skin irritation | - | 0.6409 | 64.09% |
| Skin corrosion | - | 0.8684 | 86.84% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6599 | 65.99% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5324 | 53.24% |
| skin sensitisation | - | 0.6981 | 69.81% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.7405 | 74.05% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6696 | 66.96% |
| Acute Oral Toxicity (c) | III | 0.7430 | 74.30% |
| Estrogen receptor binding | + | 0.8390 | 83.90% |
| Androgen receptor binding | + | 0.6323 | 63.23% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6577 | 65.77% |
| Aromatase binding | + | 0.6265 | 62.65% |
| PPAR gamma | + | 0.6857 | 68.57% |
| Honey bee toxicity | - | 0.7863 | 78.63% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5472 | 54.72% |
| Fish aquatic toxicity | + | 0.8018 | 80.18% |
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 | 97.85% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.87% | 99.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.62% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.82% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.47% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.39% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.62% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.35% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.03% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.81% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.37% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.56% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.05% | 89.63% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.01% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162881132 |
| LOTUS | LTS0248413 |
| wikiData | Q104200669 |