(2E,4E,6S,7R,9S,10R)-12-(4-aminophenyl)-10-hydroxy-6-[(1S)-1-hydroxyethyl]-7,9-dimethyl-12-oxododeca-2,4-dienoic acid
| Internal ID | b4dbc0cc-c025-4041-b874-78a60d08ee99 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (2E,4E,6S,7R,9S,10R)-12-(4-aminophenyl)-10-hydroxy-6-[(1S)-1-hydroxyethyl]-7,9-dimethyl-12-oxododeca-2,4-dienoic acid |
| SMILES (Canonical) | CC(CC(C)C(C=CC=CC(=O)O)C(C)O)C(CC(=O)C1=CC=C(C=C1)N)O |
| SMILES (Isomeric) | C[C@@H](C[C@@H](C)[C@@H](/C=C/C=C/C(=O)O)[C@H](C)O)[C@@H](CC(=O)C1=CC=C(C=C1)N)O |
| InChI | InChI=1S/C22H31NO5/c1-14(19(16(3)24)6-4-5-7-22(27)28)12-15(2)20(25)13-21(26)17-8-10-18(23)11-9-17/h4-11,14-16,19-20,24-25H,12-13,23H2,1-3H3,(H,27,28)/b6-4+,7-5+/t14-,15+,16+,19-,20-/m1/s1 |
| InChI Key | KCSUEQGOSJTUAZ-PCLKYAQSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H31NO5 |
| Molecular Weight | 389.50 g/mol |
| Exact Mass | 389.22022309 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (2E,4E,6S,7R,9S,10R)-12-(4-aminophenyl)-10-hydroxy-6-[(1S)-1-hydroxyethyl]-7,9-dimethyl-12-oxododeca-2,4-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5757e950-85c3-11ee-a979-89ed32d27460.jpg "2D Structure of (2E,4E,6S,7R,9S,10R)-12-(4-aminophenyl)-10-hydroxy-6-[(1S)-1-hydroxyethyl]-7,9-dimethyl-12-oxododeca-2,4-dienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9419 | 94.19% |
| Caco-2 | - | 0.6130 | 61.30% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4129 | 41.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9210 | 92.10% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5737 | 57.37% |
| P-glycoprotein inhibitior | - | 0.5999 | 59.99% |
| P-glycoprotein substrate | + | 0.5129 | 51.29% |
| CYP3A4 substrate | - | 0.5832 | 58.32% |
| CYP2C9 substrate | - | 0.5818 | 58.18% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | + | 0.5663 | 56.63% |
| CYP2C9 inhibition | - | 0.8208 | 82.08% |
| CYP2C19 inhibition | - | 0.8237 | 82.37% |
| CYP2D6 inhibition | - | 0.8508 | 85.08% |
| CYP1A2 inhibition | - | 0.7974 | 79.74% |
| CYP2C8 inhibition | - | 0.7768 | 77.68% |
| CYP inhibitory promiscuity | - | 0.9354 | 93.54% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7355 | 73.55% |
| Carcinogenicity (trinary) | Non-required | 0.5771 | 57.71% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9650 | 96.50% |
| Skin irritation | - | 0.8407 | 84.07% |
| Skin corrosion | - | 0.9492 | 94.92% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4234 | 42.34% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8817 | 88.17% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6635 | 66.35% |
| Acute Oral Toxicity (c) | III | 0.6722 | 67.22% |
| Estrogen receptor binding | + | 0.5567 | 55.67% |
| Androgen receptor binding | + | 0.7184 | 71.84% |
| Thyroid receptor binding | + | 0.5759 | 57.59% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6398 | 63.98% |
| PPAR gamma | - | 0.5860 | 58.60% |
| Honey bee toxicity | - | 0.9383 | 93.83% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.95% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.93% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.57% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.25% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.50% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.41% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.79% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.42% | 99.17% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 82.93% | 95.48% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.81% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.32% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.30% | 90.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.73% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162981424 |
| LOTUS | LTS0264067 |
| wikiData | Q105138921 |