3-Acetyloxy-18-methyl-19-oxoicosa-5,7,9,11,13,15,17-heptaenoic acid
| Internal ID | d5dfa9b1-8cdd-4e02-b287-96e4be28cfd3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 3-acetyloxy-18-methyl-19-oxoicosa-5,7,9,11,13,15,17-heptaenoic acid |
| SMILES (Canonical) | CC(=CC=CC=CC=CC=CC=CC=CCC(CC(=O)O)OC(=O)C)C(=O)C |
| SMILES (Isomeric) | CC(=CC=CC=CC=CC=CC=CC=CCC(CC(=O)O)OC(=O)C)C(=O)C |
| InChI | InChI=1S/C23H28O5/c1-19(20(2)24)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22(18-23(26)27)28-21(3)25/h4-16,22H,17-18H2,1-3H3,(H,26,27) |
| InChI Key | GJAUAWFUYQWOPH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O5 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9216 | 92.16% |
| Caco-2 | - | 0.6158 | 61.58% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7546 | 75.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8970 | 89.70% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9435 | 94.35% |
| P-glycoprotein inhibitior | - | 0.4455 | 44.55% |
| P-glycoprotein substrate | - | 0.9257 | 92.57% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.9066 | 90.66% |
| CYP3A4 inhibition | - | 0.8114 | 81.14% |
| CYP2C9 inhibition | - | 0.9092 | 90.92% |
| CYP2C19 inhibition | - | 0.8632 | 86.32% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.9558 | 95.58% |
| CYP2C8 inhibition | - | 0.8817 | 88.17% |
| CYP inhibitory promiscuity | - | 0.8478 | 84.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5415 | 54.15% |
| Carcinogenicity (trinary) | Non-required | 0.6633 | 66.33% |
| Eye corrosion | - | 0.6310 | 63.10% |
| Eye irritation | - | 0.9477 | 94.77% |
| Skin irritation | - | 0.5723 | 57.23% |
| Skin corrosion | - | 0.8746 | 87.46% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7393 | 73.93% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5532 | 55.32% |
| skin sensitisation | + | 0.4899 | 48.99% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.8446 | 84.46% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6910 | 69.10% |
| Acute Oral Toxicity (c) | III | 0.6487 | 64.87% |
| Estrogen receptor binding | + | 0.6967 | 69.67% |
| Androgen receptor binding | - | 0.6651 | 66.51% |
| Thyroid receptor binding | + | 0.5178 | 51.78% |
| Glucocorticoid receptor binding | + | 0.6480 | 64.80% |
| Aromatase binding | + | 0.5594 | 55.94% |
| PPAR gamma | + | 0.5712 | 57.12% |
| Honey bee toxicity | - | 0.7846 | 78.46% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | + | 0.6807 | 68.07% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.12% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.64% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.20% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.07% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.91% | 91.19% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.87% | 95.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.85% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.23% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.38% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162910958 |
| LOTUS | LTS0116324 |
| wikiData | Q105009311 |