N-[3-[acetyl(hydroxy)amino]propyl]-2-[1-[3-[acetyl(hydroxy)amino]propyl]-3-hydroxy-2,5-dioxopyrrolidin-3-yl]acetamide
| Internal ID | 87cdeed4-9aa2-4ae9-b58c-a80978697820 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid imides > N-substituted carboxylic acid imides |
| IUPAC Name | N-[3-[acetyl(hydroxy)amino]propyl]-2-[1-[3-[acetyl(hydroxy)amino]propyl]-3-hydroxy-2,5-dioxopyrrolidin-3-yl]acetamide |
| SMILES (Canonical) | CC(=O)N(CCCNC(=O)CC1(CC(=O)N(C1=O)CCCN(C(=O)C)O)O)O |
| SMILES (Isomeric) | CC(=O)N(CCCNC(=O)CC1(CC(=O)N(C1=O)CCCN(C(=O)C)O)O)O |
| InChI | InChI=1S/C16H26N4O8/c1-11(21)19(27)7-3-5-17-13(23)9-16(26)10-14(24)18(15(16)25)6-4-8-20(28)12(2)22/h26-28H,3-10H2,1-2H3,(H,17,23) |
| InChI Key | YFPAMFCNJAVQBF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H26N4O8 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.17506380 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -1.76 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of N-[3-[acetyl(hydroxy)amino]propyl]-2-[1-[3-[acetyl(hydroxy)amino]propyl]-3-hydroxy-2,5-dioxopyrrolidin-3-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/8e19a210-85ef-11ee-9188-792583e56791.jpg "2D Structure of N-[3-[acetyl(hydroxy)amino]propyl]-2-[1-[3-[acetyl(hydroxy)amino]propyl]-3-hydroxy-2,5-dioxopyrrolidin-3-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5549 | 55.49% |
| Caco-2 | - | 0.7917 | 79.17% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6411 | 64.11% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9389 | 93.89% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7178 | 71.78% |
| P-glycoprotein inhibitior | - | 0.7067 | 70.67% |
| P-glycoprotein substrate | + | 0.5459 | 54.59% |
| CYP3A4 substrate | + | 0.6417 | 64.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8474 | 84.74% |
| CYP3A4 inhibition | - | 0.9087 | 90.87% |
| CYP2C9 inhibition | - | 0.8568 | 85.68% |
| CYP2C19 inhibition | - | 0.8093 | 80.93% |
| CYP2D6 inhibition | - | 0.8945 | 89.45% |
| CYP1A2 inhibition | - | 0.9089 | 90.89% |
| CYP2C8 inhibition | - | 0.9644 | 96.44% |
| CYP inhibitory promiscuity | - | 0.9719 | 97.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.4968 | 49.68% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.8528 | 85.28% |
| Skin irritation | - | 0.7600 | 76.00% |
| Skin corrosion | - | 0.9166 | 91.66% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4310 | 43.10% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5645 | 56.45% |
| skin sensitisation | - | 0.8533 | 85.33% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6226 | 62.26% |
| Acute Oral Toxicity (c) | III | 0.5851 | 58.51% |
| Estrogen receptor binding | + | 0.5594 | 55.94% |
| Androgen receptor binding | + | 0.6004 | 60.04% |
| Thyroid receptor binding | + | 0.5660 | 56.60% |
| Glucocorticoid receptor binding | - | 0.4896 | 48.96% |
| Aromatase binding | + | 0.5178 | 51.78% |
| PPAR gamma | + | 0.5602 | 56.02% |
| Honey bee toxicity | - | 0.9289 | 92.89% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.6798 | 67.98% |
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 | 99.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.36% | 94.66% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.58% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.77% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.79% | 90.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.75% | 95.17% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 87.63% | 85.49% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 87.59% | 92.12% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.05% | 98.59% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.49% | 93.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.51% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.81% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.09% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.16% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.44% | 91.19% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.96% | 94.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.78% | 90.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.33% | 96.25% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.01% | 92.97% |
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 | 162973163 |
| LOTUS | LTS0257198 |
| wikiData | Q105347724 |