3-hydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-8-methyltrideca-4,6,8,10-tetraenamide
| Internal ID | 8e831796-31a7-4c2a-bb4a-d0c2f92987cb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | 3-hydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-8-methyltrideca-4,6,8,10-tetraenamide |
| SMILES (Canonical) | CCC=CC=C(C)C=CC=CC(CC(=O)NC1=C(CCC1=O)O)O |
| SMILES (Isomeric) | CCC=CC=C(C)C=CC=CC(CC(=O)NC1=C(CCC1=O)O)O |
| InChI | InChI=1S/C19H25NO4/c1-3-4-5-8-14(2)9-6-7-10-15(21)13-18(24)20-19-16(22)11-12-17(19)23/h4-10,15,21-22H,3,11-13H2,1-2H3,(H,20,24) |
| InChI Key | NWXCMIPYEHNXHW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H25NO4 |
| Molecular Weight | 331.40 g/mol |
| Exact Mass | 331.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7779 | 77.79% |
| Caco-2 | - | 0.6268 | 62.68% |
| Blood Brain Barrier | - | 0.6230 | 62.30% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7961 | 79.61% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8518 | 85.18% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8660 | 86.60% |
| BSEP inhibitior | + | 0.8181 | 81.81% |
| P-glycoprotein inhibitior | - | 0.7437 | 74.37% |
| P-glycoprotein substrate | - | 0.6275 | 62.75% |
| CYP3A4 substrate | + | 0.5900 | 59.00% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.9643 | 96.43% |
| CYP2C9 inhibition | - | 0.8505 | 85.05% |
| CYP2C19 inhibition | - | 0.8286 | 82.86% |
| CYP2D6 inhibition | - | 0.9132 | 91.32% |
| CYP1A2 inhibition | - | 0.8355 | 83.55% |
| CYP2C8 inhibition | - | 0.7657 | 76.57% |
| CYP inhibitory promiscuity | - | 0.8488 | 84.88% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8936 | 89.36% |
| Carcinogenicity (trinary) | Non-required | 0.6317 | 63.17% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9454 | 94.54% |
| Skin irritation | - | 0.7891 | 78.91% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4533 | 45.33% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8732 | 87.32% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5735 | 57.35% |
| Acute Oral Toxicity (c) | III | 0.6054 | 60.54% |
| Estrogen receptor binding | + | 0.7057 | 70.57% |
| Androgen receptor binding | - | 0.7025 | 70.25% |
| Thyroid receptor binding | + | 0.5623 | 56.23% |
| Glucocorticoid receptor binding | - | 0.4756 | 47.56% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7997 | 79.97% |
| Honey bee toxicity | - | 0.9023 | 90.23% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6251 | 62.51% |
| Fish aquatic toxicity | - | 0.6282 | 62.82% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.58% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.36% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.10% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.96% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.45% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.35% | 97.21% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.54% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.31% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.23% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.06% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.81% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.23% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.99% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.71% | 96.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.52% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163040608 |
| LOTUS | LTS0034302 |
| wikiData | Q104180098 |