N-[1-[[1-[[5-[formyl(hydroxy)amino]-1-[[3-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-3-oxopropyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxybenzamide
| Internal ID | 49d87a45-10a4-474a-a0b6-ef01bd1d1239 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | N-[1-[[1-[[5-[formyl(hydroxy)amino]-1-[[3-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-3-oxopropyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxybenzamide |
| SMILES (Canonical) | C1CC(C(=O)N(C1)O)NC(=O)CCNC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C2=CC=CC=C2O |
| SMILES (Isomeric) | C1CC(C(=O)N(C1)O)NC(=O)CCNC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C2=CC=CC=C2O |
| InChI | InChI=1S/C27H39N7O12/c35-13-19(31-23(40)16-5-1-2-8-21(16)38)26(43)32-20(14-36)25(42)30-17(6-3-11-33(45)15-37)24(41)28-10-9-22(39)29-18-7-4-12-34(46)27(18)44/h1-2,5,8,15,17-20,35-36,38,45-46H,3-4,6-7,9-14H2,(H,28,41)(H,29,39)(H,30,42)(H,31,40)(H,32,43) |
| InChI Key | FDGWTXKXYPUPIF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H39N7O12 |
| Molecular Weight | 653.60 g/mol |
| Exact Mass | 653.26566970 g/mol |
| Topological Polar Surface Area (TPSA) | 287.00 Ų |
| XlogP | -3.30 |
| Atomic LogP (AlogP) | -3.92 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[5-[formyl(hydroxy)amino]-1-[[3-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-3-oxopropyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxybenzamide](https://plantaedb.com/storage/docs/compounds/2023/11/466d4bf0-8215-11ee-a5af-81351e660703.jpg "2D Structure of N-[1-[[1-[[5-[formyl(hydroxy)amino]-1-[[3-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-3-oxopropyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxybenzamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5681 | 56.81% |
| Caco-2 | - | 0.8914 | 89.14% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Nucleus | 0.5341 | 53.41% |
| OATP2B1 inhibitior | - | 0.7132 | 71.32% |
| OATP1B1 inhibitior | + | 0.8711 | 87.11% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6621 | 66.21% |
| P-glycoprotein inhibitior | + | 0.7039 | 70.39% |
| P-glycoprotein substrate | + | 0.8071 | 80.71% |
| CYP3A4 substrate | + | 0.6990 | 69.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8440 | 84.40% |
| CYP3A4 inhibition | - | 0.5815 | 58.15% |
| CYP2C9 inhibition | - | 0.8007 | 80.07% |
| CYP2C19 inhibition | - | 0.7827 | 78.27% |
| CYP2D6 inhibition | - | 0.8597 | 85.97% |
| CYP1A2 inhibition | - | 0.8566 | 85.66% |
| CYP2C8 inhibition | + | 0.4661 | 46.61% |
| CYP inhibitory promiscuity | - | 0.9014 | 90.14% |
| UGT catelyzed | + | 0.6159 | 61.59% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5904 | 59.04% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9185 | 91.85% |
| Skin irritation | - | 0.7610 | 76.10% |
| Skin corrosion | - | 0.9307 | 93.07% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7742 | 77.42% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6488 | 64.88% |
| skin sensitisation | - | 0.8457 | 84.57% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6348 | 63.48% |
| Acute Oral Toxicity (c) | III | 0.6294 | 62.94% |
| Estrogen receptor binding | + | 0.7617 | 76.17% |
| Androgen receptor binding | - | 0.5080 | 50.80% |
| Thyroid receptor binding | - | 0.5051 | 50.51% |
| Glucocorticoid receptor binding | - | 0.4929 | 49.29% |
| Aromatase binding | + | 0.6013 | 60.13% |
| PPAR gamma | + | 0.6579 | 65.79% |
| Honey bee toxicity | - | 0.8167 | 81.67% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.7268 | 72.68% |
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 | 99.72% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.93% | 98.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.79% | 96.09% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 94.69% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.44% | 95.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 93.93% | 89.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.97% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.88% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.51% | 93.00% |
| CHEMBL240 | Q12809 | HERG | 91.11% | 89.76% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.94% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.26% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.85% | 95.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.68% | 91.81% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.53% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.20% | 97.14% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.42% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.37% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.28% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.89% | 93.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.71% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.44% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 81.76% | 96.01% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.44% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.43% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.36% | 82.69% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.28% | 97.64% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.28% | 92.12% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.21% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162857023 |
| LOTUS | LTS0000901 |
| wikiData | Q103818907 |