Obafluorin
| Internal ID | a633439f-def7-41f9-8b0a-afd5b4b90e82 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | 2,3-dihydroxy-N-[(2R,3S)-2-[(4-nitrophenyl)methyl]-4-oxooxetan-3-yl]benzamide |
| SMILES (Canonical) | C1=CC(=C(C(=C1)O)O)C(=O)NC2C(OC2=O)CC3=CC=C(C=C3)[N+](=O)[O-] |
| SMILES (Isomeric) | C1=CC(=C(C(=C1)O)O)C(=O)N[C@H]2[C@H](OC2=O)CC3=CC=C(C=C3)[N+](=O)[O-] |
| InChI | InChI=1S/C17H14N2O7/c20-12-3-1-2-11(15(12)21)16(22)18-14-13(26-17(14)23)8-9-4-6-10(7-5-9)19(24)25/h1-7,13-14,20-21H,8H2,(H,18,22)/t13-,14+/m1/s1 |
| InChI Key | AINNQKIVZOTQBB-KGLIPLIRSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C17H14N2O7 |
| Molecular Weight | 358.30 g/mol |
| Exact Mass | 358.08010079 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 92121-68-1 |
| 2,3-dihydroxy-N-[(2R,3S)-2-[(4-nitrophenyl)methyl]-4-oxo-3-oxetanyl]-benzamide |
| 2,3-Dihydroxy-N-((2R,3S)-2-(4-nitrobenzyl)-4-oxooxetan-3-yl)benzamide |
| SCHEMBL2277925 |
| DTXSID90238870 |
| AKOS040756182 |
| 2,3-dihydroxy-N-[(2R,3S)-2-[(4-nitrophenyl)methyl]-4-oxooxetan-3-yl]benzamide |
| HY-138075 |
| CS-0144459 |
| Benzamide, 2,3-dihydroxy-N-(2-((4-nitrophenyl)methyl)-4-oxo-3-oxetanyl)-, cis- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7487 | 74.87% |
| Caco-2 | - | 0.7963 | 79.63% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6248 | 62.48% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8136 | 81.36% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7485 | 74.85% |
| P-glycoprotein inhibitior | - | 0.8166 | 81.66% |
| P-glycoprotein substrate | - | 0.6385 | 63.85% |
| CYP3A4 substrate | + | 0.6128 | 61.28% |
| CYP2C9 substrate | - | 0.5930 | 59.30% |
| CYP2D6 substrate | - | 0.8734 | 87.34% |
| CYP3A4 inhibition | - | 0.6917 | 69.17% |
| CYP2C9 inhibition | - | 0.5512 | 55.12% |
| CYP2C19 inhibition | - | 0.6805 | 68.05% |
| CYP2D6 inhibition | - | 0.9148 | 91.48% |
| CYP1A2 inhibition | - | 0.6021 | 60.21% |
| CYP2C8 inhibition | + | 0.4756 | 47.56% |
| CYP inhibitory promiscuity | - | 0.7170 | 71.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5791 | 57.91% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9170 | 91.70% |
| Skin irritation | - | 0.7637 | 76.37% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6827 | 68.27% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6679 | 66.79% |
| skin sensitisation | - | 0.8395 | 83.95% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5508 | 55.08% |
| Acute Oral Toxicity (c) | III | 0.6324 | 63.24% |
| Estrogen receptor binding | + | 0.5820 | 58.20% |
| Androgen receptor binding | + | 0.7226 | 72.26% |
| Thyroid receptor binding | - | 0.6032 | 60.32% |
| Glucocorticoid receptor binding | + | 0.6034 | 60.34% |
| Aromatase binding | - | 0.5658 | 56.58% |
| PPAR gamma | - | 0.5102 | 51.02% |
| Honey bee toxicity | - | 0.8904 | 89.04% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9326 | 93.26% |
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 |
|---|---|---|---|---|
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 95.56% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.50% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.81% | 91.49% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.12% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.38% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.32% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.31% | 91.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.31% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.56% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.10% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.82% | 99.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.21% | 83.10% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.73% | 95.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.72% | 96.09% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 82.15% | 87.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.96% | 94.33% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.66% | 93.81% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.59% | 95.50% |
| CHEMBL4531 | P17931 | Galectin-3 | 80.49% | 96.90% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.31% | 91.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.21% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146354 |
| LOTUS | LTS0156530 |
| wikiData | Q75068666 |