(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5R,8S,10S)-10-hydroxy-5-(hydroxymethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide
| Internal ID | c7d47d7c-fc0f-4a14-aefc-a1eee989ab5a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5R,8S,10S)-10-hydroxy-5-(hydroxymethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44N4O7/c1-3-4-5-6-7-8-9-10-11-12-24(36)31-25(19(2)33)27(38)30-22-17-21(34)15-16-28-23(35)14-13-20(18-32)29-26(22)37/h9-14,19-22,25,32-34H,3-8,15-18H2,1-2H3,(H,28,35)(H,29,37)(H,30,38)(H,31,36)/b10-9+,12-11+,14-13-/t19-,20-,21+,22+,25+/m1/s1 |
| InChI Key | IHONJNBUCZLUOS-FIGNABQDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44N4O7 |
| Molecular Weight | 536.70 g/mol |
| Exact Mass | 536.32099976 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 0.11 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 13 |
| 119259-71-1 |
| (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5R,8S,10S)-10-hydroxy-5-(hydroxymethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide |
| 2,4-Dodecadienamide, N-(2-hydroxy-1-(((10-hydroxy-5-(hydroxymethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl)amino)carbonyl)propyl)-, (5R-(3E,5R*,8S*(1S*(2E,4E),2R*),10S*))- |
![2D Structure of (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5R,8S,10S)-10-hydroxy-5-(hydroxymethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/glidobactin-g.jpg "2D Structure of (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5R,8S,10S)-10-hydroxy-5-(hydroxymethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8352 | 83.52% |
| Caco-2 | - | 0.9001 | 90.01% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6404 | 64.04% |
| OATP2B1 inhibitior | - | 0.5749 | 57.49% |
| OATP1B1 inhibitior | + | 0.8113 | 81.13% |
| OATP1B3 inhibitior | + | 0.9060 | 90.60% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5567 | 55.67% |
| P-glycoprotein inhibitior | + | 0.6136 | 61.36% |
| P-glycoprotein substrate | + | 0.7988 | 79.88% |
| CYP3A4 substrate | + | 0.6865 | 68.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8793 | 87.93% |
| CYP3A4 inhibition | - | 0.8429 | 84.29% |
| CYP2C9 inhibition | - | 0.9370 | 93.70% |
| CYP2C19 inhibition | - | 0.9265 | 92.65% |
| CYP2D6 inhibition | - | 0.9091 | 90.91% |
| CYP1A2 inhibition | - | 0.9180 | 91.80% |
| CYP2C8 inhibition | + | 0.5710 | 57.10% |
| CYP inhibitory promiscuity | - | 0.9787 | 97.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6395 | 63.95% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9474 | 94.74% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6328 | 63.28% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6427 | 64.27% |
| skin sensitisation | - | 0.8839 | 88.39% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5405 | 54.05% |
| Acute Oral Toxicity (c) | III | 0.7081 | 70.81% |
| Estrogen receptor binding | + | 0.6332 | 63.32% |
| Androgen receptor binding | + | 0.6483 | 64.83% |
| Thyroid receptor binding | - | 0.5619 | 56.19% |
| Glucocorticoid receptor binding | + | 0.5606 | 56.06% |
| Aromatase binding | - | 0.5281 | 52.81% |
| PPAR gamma | + | 0.6120 | 61.20% |
| Honey bee toxicity | - | 0.8602 | 86.02% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5602 | 56.02% |
| Fish aquatic toxicity | - | 0.4877 | 48.77% |
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 | 98.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.46% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.80% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.28% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.13% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.01% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 94.19% | 92.88% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.16% | 97.29% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.91% | 94.66% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.13% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.00% | 97.25% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 91.82% | 94.55% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.80% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.61% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.41% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.30% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.94% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.33% | 97.79% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.00% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.65% | 96.47% |
| CHEMBL1801 | P00747 | Plasminogen | 88.50% | 92.44% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.83% | 98.03% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.83% | 91.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.02% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.93% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.82% | 94.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.53% | 98.59% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.02% | 92.62% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.62% | 94.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.52% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.51% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.17% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.61% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.34% | 90.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.30% | 92.86% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.88% | 91.24% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.13% | 91.81% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.85% | 95.93% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.70% | 95.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.57% | 95.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.44% | 96.90% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.29% | 96.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.03% | 95.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6444156 |
| LOTUS | LTS0262565 |
| wikiData | Q105113157 |