2-hydroxy-N-[3-hydroxy-1-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
| Internal ID | b8065716-9cbb-4293-83f9-cce311d0ce7e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-hydroxy-N-[3-hydroxy-1-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H41N7O10/c1-16(30-26(41)20(15-35)32-24(39)17-7-3-4-10-21(17)36)23(38)29-12-11-22(37)33(43)13-5-8-18(28-2)25(40)31-19-9-6-14-34(44)27(19)42/h3-4,7,10,16,18-20,28,35-36,43-44H,5-6,8-9,11-15H2,1-2H3,(H,29,38)(H,30,41)(H,31,40)(H,32,39) |
| InChI Key | MOMGVKXQWKFOCF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H41N7O10 |
| Molecular Weight | 623.70 g/mol |
| Exact Mass | 623.29149053 g/mol |
| Topological Polar Surface Area (TPSA) | 250.00 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -2.42 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of 2-hydroxy-N-[3-hydroxy-1-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide](https://plantaedb.com/storage/docs/compounds/2023/11/d615b860-854a-11ee-9726-1783d4ea33ba.jpg "2D Structure of 2-hydroxy-N-[3-hydroxy-1-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5713 | 57.13% |
| Caco-2 | - | 0.8728 | 87.28% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5205 | 52.05% |
| OATP2B1 inhibitior | - | 0.7094 | 70.94% |
| OATP1B1 inhibitior | + | 0.8814 | 88.14% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8787 | 87.87% |
| BSEP inhibitior | + | 0.7974 | 79.74% |
| P-glycoprotein inhibitior | + | 0.7059 | 70.59% |
| P-glycoprotein substrate | + | 0.8531 | 85.31% |
| CYP3A4 substrate | + | 0.7117 | 71.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8038 | 80.38% |
| CYP3A4 inhibition | - | 0.7370 | 73.70% |
| CYP2C9 inhibition | - | 0.8231 | 82.31% |
| CYP2C19 inhibition | - | 0.7882 | 78.82% |
| CYP2D6 inhibition | - | 0.8342 | 83.42% |
| CYP1A2 inhibition | - | 0.8798 | 87.98% |
| CYP2C8 inhibition | - | 0.6311 | 63.11% |
| CYP inhibitory promiscuity | - | 0.9552 | 95.52% |
| UGT catelyzed | + | 0.5159 | 51.59% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.5821 | 58.21% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9202 | 92.02% |
| Skin irritation | - | 0.7692 | 76.92% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6775 | 67.75% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6613 | 66.13% |
| skin sensitisation | - | 0.8410 | 84.10% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6477 | 64.77% |
| Acute Oral Toxicity (c) | III | 0.6322 | 63.22% |
| Estrogen receptor binding | + | 0.7553 | 75.53% |
| Androgen receptor binding | + | 0.6428 | 64.28% |
| Thyroid receptor binding | - | 0.4886 | 48.86% |
| Glucocorticoid receptor binding | + | 0.5392 | 53.92% |
| Aromatase binding | + | 0.6466 | 64.66% |
| PPAR gamma | + | 0.6451 | 64.51% |
| Honey bee toxicity | - | 0.8129 | 81.29% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4314 | 43.14% |
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 | 99.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.46% | 98.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.55% | 93.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.33% | 93.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 93.59% | 89.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 93.10% | 96.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.70% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.49% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.47% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.82% | 90.08% |
| CHEMBL5028 | O14672 | ADAM10 | 87.97% | 97.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.76% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.05% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.78% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.58% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.44% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.33% | 96.47% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.23% | 95.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.24% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.20% | 99.23% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.13% | 95.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.83% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.42% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.31% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.19% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.09% | 91.19% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.86% | 82.38% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.69% | 95.36% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.66% | 95.83% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.88% | 96.90% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.69% | 92.12% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.40% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10145831 |
| LOTUS | LTS0213672 |
| wikiData | Q104171918 |