12-Hydroxy-12-[5-(hydroxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]dodeca-2,4,6,8,10-pentaenoic acid
| Internal ID | 229886b2-ab53-4395-87b4-33eb6fa068f6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 12-hydroxy-12-[5-(hydroxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]dodeca-2,4,6,8,10-pentaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H19NO6/c1-19-13(12-20)17(24)16(18(19)25)14(21)10-8-6-4-2-3-5-7-9-11-15(22)23/h2-11,13,20-21H,12H2,1H3,(H,22,23) |
| InChI Key | OKSWYDBASPIKBT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H19NO6 |
| Molecular Weight | 345.30 g/mol |
| Exact Mass | 345.12123733 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 12-Hydroxy-12-[5-(hydroxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]dodeca-2,4,6,8,10-pentaenoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4a19c920-860d-11ee-af73-e38f5d49d646.jpg "2D Structure of 12-Hydroxy-12-[5-(hydroxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]dodeca-2,4,6,8,10-pentaenoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9461 | 94.61% |
| Caco-2 | - | 0.6087 | 60.87% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6277 | 62.77% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.9101 | 91.01% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4698 | 46.98% |
| P-glycoprotein inhibitior | - | 0.7763 | 77.63% |
| P-glycoprotein substrate | - | 0.8776 | 87.76% |
| CYP3A4 substrate | - | 0.5418 | 54.18% |
| CYP2C9 substrate | - | 0.7972 | 79.72% |
| CYP2D6 substrate | - | 0.8891 | 88.91% |
| CYP3A4 inhibition | - | 0.9914 | 99.14% |
| CYP2C9 inhibition | - | 0.8565 | 85.65% |
| CYP2C19 inhibition | - | 0.8606 | 86.06% |
| CYP2D6 inhibition | - | 0.9091 | 90.91% |
| CYP1A2 inhibition | - | 0.8186 | 81.86% |
| CYP2C8 inhibition | - | 0.9492 | 94.92% |
| CYP inhibitory promiscuity | - | 0.9767 | 97.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5956 | 59.56% |
| Eye corrosion | - | 0.9704 | 97.04% |
| Eye irritation | - | 0.9407 | 94.07% |
| Skin irritation | - | 0.7247 | 72.47% |
| Skin corrosion | - | 0.9195 | 91.95% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6393 | 63.93% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8942 | 89.42% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7334 | 73.34% |
| Acute Oral Toxicity (c) | III | 0.5069 | 50.69% |
| Estrogen receptor binding | + | 0.6662 | 66.62% |
| Androgen receptor binding | + | 0.6448 | 64.48% |
| Thyroid receptor binding | - | 0.6262 | 62.62% |
| Glucocorticoid receptor binding | + | 0.5922 | 59.22% |
| Aromatase binding | + | 0.6087 | 60.87% |
| PPAR gamma | + | 0.7944 | 79.44% |
| Honey bee toxicity | - | 0.9397 | 93.97% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.6784 | 67.84% |
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 | 92.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.19% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.62% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.13% | 93.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.86% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76168347 |
| LOTUS | LTS0138997 |
| wikiData | Q104193464 |