2,3-dihydroxy-N-[3-(2-methylpropyl)-2,5-dioxo-1,4-diazonan-6-yl]benzamide
| Internal ID | 27273871-5fa7-4aae-a6d5-5861992ce3ab |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 2,3-dihydroxy-N-[3-(2-methylpropyl)-2,5-dioxo-1,4-diazonan-6-yl]benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H25N3O5/c1-10(2)9-13-17(25)19-8-4-6-12(18(26)21-13)20-16(24)11-5-3-7-14(22)15(11)23/h3,5,7,10,12-13,22-23H,4,6,8-9H2,1-2H3,(H,19,25)(H,20,24)(H,21,26) |
| InChI Key | HFAZSJAUKYTBFH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H25N3O5 |
| Molecular Weight | 363.40 g/mol |
| Exact Mass | 363.17942091 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 0.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2,3-dihydroxy-N-[3-(2-methylpropyl)-2,5-dioxo-1,4-diazonan-6-yl]benzamide](https://plantaedb.com/storage/docs/compounds/2023/11/23-dihydroxy-n-3-2-methylpropyl-25-dioxo-14-diazonan-6-ylbenzamide.jpg "2D Structure of 2,3-dihydroxy-N-[3-(2-methylpropyl)-2,5-dioxo-1,4-diazonan-6-yl]benzamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8135 | 81.35% |
| Caco-2 | - | 0.7725 | 77.25% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.5232 | 52.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9149 | 91.49% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5430 | 54.30% |
| P-glycoprotein inhibitior | - | 0.8241 | 82.41% |
| P-glycoprotein substrate | + | 0.8122 | 81.22% |
| CYP3A4 substrate | + | 0.5533 | 55.33% |
| CYP2C9 substrate | + | 0.6007 | 60.07% |
| CYP2D6 substrate | - | 0.8677 | 86.77% |
| CYP3A4 inhibition | - | 0.8836 | 88.36% |
| CYP2C9 inhibition | - | 0.9130 | 91.30% |
| CYP2C19 inhibition | - | 0.8692 | 86.92% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.8860 | 88.60% |
| CYP2C8 inhibition | - | 0.8149 | 81.49% |
| CYP inhibitory promiscuity | - | 0.9450 | 94.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7412 | 74.12% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9861 | 98.61% |
| Skin irritation | - | 0.7717 | 77.17% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7400 | 74.00% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8638 | 86.38% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6552 | 65.52% |
| Acute Oral Toxicity (c) | III | 0.7073 | 70.73% |
| Estrogen receptor binding | + | 0.6118 | 61.18% |
| Androgen receptor binding | + | 0.6728 | 67.28% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5773 | 57.73% |
| Aromatase binding | - | 0.6279 | 62.79% |
| PPAR gamma | + | 0.6475 | 64.75% |
| Honey bee toxicity | - | 0.9338 | 93.38% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.4945 | 49.45% |
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 | 98.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.53% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.66% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.99% | 92.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.73% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.62% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.47% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.22% | 90.08% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.61% | 83.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.54% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.92% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.60% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.06% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.75% | 98.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.40% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.21% | 95.56% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 82.38% | 98.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.25% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.78% | 95.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.68% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.47% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.40% | 92.62% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.16% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.16% | 85.14% |
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 | 163064423 |
| LOTUS | LTS0057199 |
| wikiData | Q104167786 |