[8-oxo-8-[(2-oxo-3-piperidyl)amino]octyl] (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methyl-hex-2-enyl]tetrahydropyran-2-yl]-4-hydroxy-3-methyl-but-2-enoate
| Internal ID | 1067422e-6a6e-497c-a083-370195947e58 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | [8-oxo-8-[(2-oxopiperidin-3-yl)amino]octyl] (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate |
| SMILES (Canonical) | CC(C=CCC1COC(C(C1O)O)C(C(=CC(=O)OCCCCCCCC(=O)NC2CCCNC2=O)C)O)C(C)O |
| SMILES (Isomeric) | C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)C(/C(=C/C(=O)OCCCCCCCC(=O)NC2CCCNC2=O)/C)O)[C@H](C)O |
| InChI | InChI=1S/C30H50N2O9/c1-19(21(3)33)11-9-12-22-18-41-29(28(38)27(22)37)26(36)20(2)17-25(35)40-16-8-6-4-5-7-14-24(34)32-23-13-10-15-31-30(23)39/h9,11,17,19,21-23,26-29,33,36-38H,4-8,10,12-16,18H2,1-3H3,(H,31,39)(H,32,34)/b11-9+,20-17+/t19-,21+,22+,23?,26?,27-,28-,29+/m1/s1 |
| InChI Key | BJKYLYDPTXLFIC-IIJHPWTMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50N2O9 |
| Molecular Weight | 582.70 g/mol |
| Exact Mass | 582.35163118 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 16 |
| Hydroxypseudomonic acid-C amide |
| BP-1, isolate from marine bacterium |
| NSC-646281 |
| [8-oxo-8-[(2-oxo-3-piperidyl)amino]octyl] (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methyl-hex-2-enyl]tetrahydropyran-2-yl]-4-hydroxy-3-methyl-but-2-enoate |
| 8-Oxo-8-((2-oxo-3-piperidinyl)amino)octyl 5,9-anhydro-2,3,8-trideoxy-8-(5-hydroxy-4-methyl-2-hexenyl)-3-methylnon-2-enonate |
![2D Structure of [8-oxo-8-[(2-oxo-3-piperidyl)amino]octyl] (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methyl-hex-2-enyl]tetrahydropyran-2-yl]-4-hydroxy-3-methyl-but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9bb1e040-7f41-11ee-ae7f-876386504a93.jpg "2D Structure of [8-oxo-8-[(2-oxo-3-piperidyl)amino]octyl] (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methyl-hex-2-enyl]tetrahydropyran-2-yl]-4-hydroxy-3-methyl-but-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8989 | 89.89% |
| Caco-2 | - | 0.8562 | 85.62% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6095 | 60.95% |
| OATP2B1 inhibitior | - | 0.5688 | 56.88% |
| OATP1B1 inhibitior | + | 0.8612 | 86.12% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6541 | 65.41% |
| P-glycoprotein inhibitior | + | 0.6363 | 63.63% |
| P-glycoprotein substrate | + | 0.6939 | 69.39% |
| CYP3A4 substrate | + | 0.7036 | 70.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8850 | 88.50% |
| CYP3A4 inhibition | - | 0.8677 | 86.77% |
| CYP2C9 inhibition | - | 0.9020 | 90.20% |
| CYP2C19 inhibition | - | 0.9155 | 91.55% |
| CYP2D6 inhibition | - | 0.9271 | 92.71% |
| CYP1A2 inhibition | - | 0.9258 | 92.58% |
| CYP2C8 inhibition | + | 0.4642 | 46.42% |
| CYP inhibitory promiscuity | - | 0.9566 | 95.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6067 | 60.67% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9326 | 93.26% |
| Skin irritation | - | 0.7449 | 74.49% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6664 | 66.64% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6476 | 64.76% |
| skin sensitisation | - | 0.8753 | 87.53% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6299 | 62.99% |
| Acute Oral Toxicity (c) | III | 0.6590 | 65.90% |
| Estrogen receptor binding | + | 0.7648 | 76.48% |
| Androgen receptor binding | + | 0.6122 | 61.22% |
| Thyroid receptor binding | - | 0.5533 | 55.33% |
| Glucocorticoid receptor binding | + | 0.5741 | 57.41% |
| Aromatase binding | + | 0.5719 | 57.19% |
| PPAR gamma | + | 0.5445 | 54.45% |
| Honey bee toxicity | - | 0.7893 | 78.93% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5776 | 57.76% |
| Fish aquatic toxicity | - | 0.6200 | 62.00% |
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 | 98.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.96% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.78% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.78% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.15% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.30% | 92.88% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.74% | 90.08% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.43% | 92.98% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.28% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.07% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.00% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.54% | 99.23% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.51% | 95.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.61% | 93.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.41% | 97.25% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.21% | 89.67% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.95% | 89.34% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.84% | 92.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.60% | 95.92% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.79% | 96.61% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 86.74% | 96.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.66% | 92.97% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.81% | 93.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.18% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.99% | 92.62% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.83% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.82% | 94.73% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.37% | 89.44% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.25% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.79% | 96.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.42% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.28% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.76% | 94.66% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.42% | 96.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.02% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.59% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.74% | 82.69% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.64% | 97.78% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.48% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 5466988 |
| LOTUS | LTS0111224 |
| wikiData | Q77386026 |