1,19-Bis(3-hydroxyazetidin-1-yl)nonadeca-5,14-diene-1,8,12,19-tetraone
| Internal ID | 2ecc8752-0421-40da-b695-ecc24e225213 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Tertiary carboxylic acid amides |
| IUPAC Name | 1,19-bis(3-hydroxyazetidin-1-yl)nonadeca-5,14-diene-1,8,12,19-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38N2O6/c28-20(10-5-1-3-7-14-24(32)26-16-22(30)17-26)12-9-13-21(29)11-6-2-4-8-15-25(33)27-18-23(31)19-27/h1-2,5-6,22-23,30-31H,3-4,7-19H2 |
| InChI Key | UZXBUXGTDOLQRX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H38N2O6 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.27298694 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5220 | 52.20% |
| Caco-2 | - | 0.7909 | 79.09% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8310 | 83.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8936 | 89.36% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8687 | 86.87% |
| P-glycoprotein inhibitior | + | 0.6744 | 67.44% |
| P-glycoprotein substrate | - | 0.8151 | 81.51% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8159 | 81.59% |
| CYP3A4 inhibition | - | 0.8249 | 82.49% |
| CYP2C9 inhibition | - | 0.8850 | 88.50% |
| CYP2C19 inhibition | - | 0.8037 | 80.37% |
| CYP2D6 inhibition | - | 0.9452 | 94.52% |
| CYP1A2 inhibition | - | 0.9292 | 92.92% |
| CYP2C8 inhibition | - | 0.9423 | 94.23% |
| CYP inhibitory promiscuity | - | 0.9934 | 99.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5155 | 51.55% |
| Eye corrosion | - | 0.9735 | 97.35% |
| Eye irritation | - | 0.8677 | 86.77% |
| Skin irritation | - | 0.7374 | 73.74% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3947 | 39.47% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9104 | 91.04% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6199 | 61.99% |
| Acute Oral Toxicity (c) | III | 0.5730 | 57.30% |
| Estrogen receptor binding | + | 0.6735 | 67.35% |
| Androgen receptor binding | - | 0.6898 | 68.98% |
| Thyroid receptor binding | - | 0.5921 | 59.21% |
| Glucocorticoid receptor binding | + | 0.5855 | 58.55% |
| Aromatase binding | - | 0.5067 | 50.67% |
| PPAR gamma | + | 0.6112 | 61.12% |
| Honey bee toxicity | - | 0.8439 | 84.39% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.9258 | 92.58% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.72% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.35% | 93.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.38% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.29% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.45% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 129830879 |
| LOTUS | LTS0252819 |
| wikiData | Q105282527 |