Strepturidin
| Internal ID | 750d831e-24fa-4991-a08c-bc439bc68217 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamine and derivatives |
| IUPAC Name | (2S)-N-[4-(2-amino-5-oxo-4H-imidazol-1-yl)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2,3,5-trihydroxypentyl]-2-(hydroxyamino)pentanediamide |
| SMILES (Canonical) | C1C(=O)N(C(=N1)N)C(C(C2=CNC(=O)NC2=O)O)C(C(CNC(=O)C(CCC(=O)N)NO)O)O |
| SMILES (Isomeric) | C1C(=O)N(C(=N1)N)C(C(C2=CNC(=O)NC2=O)O)C(C(CNC(=O)[C@H](CCC(=O)N)NO)O)O |
| InChI | InChI=1S/C17H26N8O9/c18-9(27)2-1-7(24-34)15(32)20-4-8(26)13(30)11(25-10(28)5-21-16(25)19)12(29)6-3-22-17(33)23-14(6)31/h3,7-8,11-13,24,26,29-30,34H,1-2,4-5H2,(H2,18,27)(H2,19,21)(H,20,32)(H2,22,23,31,33)/t7-,8?,11?,12?,13?/m0/s1 |
| InChI Key | LYZXYUMURKNSCU-CTUZHOQVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26N8O9 |
| Molecular Weight | 486.40 g/mol |
| Exact Mass | 486.18227444 g/mol |
| Topological Polar Surface Area (TPSA) | 282.00 Ų |
| XlogP | -6.20 |
| Atomic LogP (AlogP) | -5.93 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 12 |
| CHEBI:223293 |
| (2S)-N-[4-(2-amino-5-oxo-4H-imidazol-1-yl)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2,3,5-trihydroxypentyl]-2-(hydroxyamino)pentanediamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6558 | 65.58% |
| Caco-2 | - | 0.8913 | 89.13% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4632 | 46.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.8009 | 80.09% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8379 | 83.79% |
| P-glycoprotein inhibitior | - | 0.5575 | 55.75% |
| P-glycoprotein substrate | + | 0.7059 | 70.59% |
| CYP3A4 substrate | + | 0.6276 | 62.76% |
| CYP2C9 substrate | - | 0.7852 | 78.52% |
| CYP2D6 substrate | - | 0.8475 | 84.75% |
| CYP3A4 inhibition | - | 0.7514 | 75.14% |
| CYP2C9 inhibition | - | 0.8740 | 87.40% |
| CYP2C19 inhibition | - | 0.8411 | 84.11% |
| CYP2D6 inhibition | - | 0.9038 | 90.38% |
| CYP1A2 inhibition | - | 0.8361 | 83.61% |
| CYP2C8 inhibition | - | 0.7560 | 75.60% |
| CYP inhibitory promiscuity | - | 0.9887 | 98.87% |
| UGT catelyzed | + | 0.6159 | 61.59% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4922 | 49.22% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9621 | 96.21% |
| Skin irritation | - | 0.7481 | 74.81% |
| Skin corrosion | - | 0.9222 | 92.22% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7588 | 75.88% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5205 | 52.05% |
| skin sensitisation | - | 0.8266 | 82.66% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8509 | 85.09% |
| Acute Oral Toxicity (c) | III | 0.5752 | 57.52% |
| Estrogen receptor binding | - | 0.4926 | 49.26% |
| Androgen receptor binding | + | 0.5620 | 56.20% |
| Thyroid receptor binding | + | 0.5439 | 54.39% |
| Glucocorticoid receptor binding | - | 0.5188 | 51.88% |
| Aromatase binding | + | 0.5618 | 56.18% |
| PPAR gamma | + | 0.5491 | 54.91% |
| Honey bee toxicity | - | 0.8580 | 85.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.8929 | 89.29% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.81% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.56% | 98.05% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.41% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.53% | 94.45% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 93.41% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.70% | 90.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.95% | 83.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.55% | 85.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.96% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.95% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.95% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.58% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.15% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.75% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.84% | 97.09% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 83.35% | 95.48% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.09% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.82% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.42% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587710 |
| LOTUS | LTS0267122 |
| wikiData | Q77572418 |