N-[3-hydroxy-1-[(10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl)amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide
| Internal ID | fb054a37-0dd2-4f48-8664-bfe327219e8b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | N-[3-hydroxy-1-[(10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl)amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46N4O6/c1-19(2)12-10-8-6-5-7-9-11-13-25(36)32-26(21(4)33)28(38)31-23-18-22(34)16-17-29-24(35)15-14-20(3)30-27(23)37/h7,9,11,13-15,19-23,26,33-34H,5-6,8,10,12,16-18H2,1-4H3,(H,29,35)(H,30,37)(H,31,38)(H,32,36) |
| InChI Key | SVHNVAFCZJDSIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46N4O6 |
| Molecular Weight | 534.70 g/mol |
| Exact Mass | 534.34173520 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of N-[3-hydroxy-1-[(10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl)amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/f5b4c8a0-7e99-11ee-9d8f-f37fc53969e0.jpg "2D Structure of N-[3-hydroxy-1-[(10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl)amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7623 | 76.23% |
| Caco-2 | - | 0.8628 | 86.28% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6386 | 63.86% |
| OATP2B1 inhibitior | - | 0.5700 | 57.00% |
| OATP1B1 inhibitior | + | 0.8493 | 84.93% |
| OATP1B3 inhibitior | + | 0.8792 | 87.92% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6978 | 69.78% |
| P-glycoprotein inhibitior | + | 0.6528 | 65.28% |
| P-glycoprotein substrate | + | 0.8249 | 82.49% |
| CYP3A4 substrate | + | 0.6863 | 68.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.7136 | 71.36% |
| CYP2C9 inhibition | - | 0.9208 | 92.08% |
| CYP2C19 inhibition | - | 0.9186 | 91.86% |
| CYP2D6 inhibition | - | 0.9241 | 92.41% |
| CYP1A2 inhibition | - | 0.9386 | 93.86% |
| CYP2C8 inhibition | + | 0.4834 | 48.34% |
| CYP inhibitory promiscuity | - | 0.9781 | 97.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6449 | 64.49% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9474 | 94.74% |
| Skin irritation | - | 0.7601 | 76.01% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5078 | 50.78% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5950 | 59.50% |
| skin sensitisation | - | 0.8771 | 87.71% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6429 | 64.29% |
| Acute Oral Toxicity (c) | III | 0.7107 | 71.07% |
| Estrogen receptor binding | + | 0.6369 | 63.69% |
| Androgen receptor binding | + | 0.5976 | 59.76% |
| Thyroid receptor binding | - | 0.4886 | 48.86% |
| Glucocorticoid receptor binding | + | 0.6247 | 62.47% |
| Aromatase binding | - | 0.5063 | 50.63% |
| PPAR gamma | + | 0.6068 | 60.68% |
| Honey bee toxicity | - | 0.8355 | 83.55% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5337 | 53.37% |
| Fish aquatic toxicity | - | 0.4113 | 41.13% |
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 | 97.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.00% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.20% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.16% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.11% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.87% | 99.17% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 92.72% | 92.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.96% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.89% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.69% | 90.08% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.40% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.19% | 90.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.18% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.68% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.42% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.18% | 89.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.55% | 88.42% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.68% | 93.03% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.60% | 92.98% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.76% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.21% | 94.75% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 85.63% | 96.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.58% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.26% | 98.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.31% | 96.90% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.89% | 90.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.81% | 91.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.70% | 96.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.37% | 96.38% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.07% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.93% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.73% | 94.33% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.68% | 94.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.41% | 98.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.09% | 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.
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| There are no matching plants. |
| PubChem | 78409943 |
| LOTUS | LTS0037852 |
| wikiData | Q104197697 |