Spoxazomicin B
| Internal ID | 2d2f6891-853b-4ac1-9ec1-e152652313b8 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | N-[[(2S,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]methyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21N3O3S/c1-10(20)17-7-11-9-23-16(19(11)2)13-8-22-15(18-13)12-5-3-4-6-14(12)21/h3-6,11,13,16,21H,7-9H2,1-2H3,(H,17,20)/t11-,13-,16+/m1/s1 |
| InChI Key | BPJOIYDCSWLARY-KFNAQCHYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H21N3O3S |
| Molecular Weight | 335.40 g/mol |
| Exact Mass | 335.13036271 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| RefChem:932102 |
| N-(((2R,4S)-2-((4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl)-3-methyl-1,3-thiazolidin-4-yl)methyl)acetamide |
| CHEBI:199930 |
| N-[[(2S,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]methyl]acetamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9034 | 90.34% |
| Caco-2 | + | 0.6332 | 63.32% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5833 | 58.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9118 | 91.18% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7679 | 76.79% |
| P-glycoprotein inhibitior | - | 0.7856 | 78.56% |
| P-glycoprotein substrate | + | 0.5300 | 53.00% |
| CYP3A4 substrate | + | 0.5857 | 58.57% |
| CYP2C9 substrate | - | 0.6033 | 60.33% |
| CYP2D6 substrate | - | 0.8725 | 87.25% |
| CYP3A4 inhibition | - | 0.6483 | 64.83% |
| CYP2C9 inhibition | - | 0.6410 | 64.10% |
| CYP2C19 inhibition | - | 0.5783 | 57.83% |
| CYP2D6 inhibition | - | 0.7964 | 79.64% |
| CYP1A2 inhibition | - | 0.5649 | 56.49% |
| CYP2C8 inhibition | - | 0.6499 | 64.99% |
| CYP inhibitory promiscuity | - | 0.6627 | 66.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6679 | 66.79% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9856 | 98.56% |
| Skin irritation | - | 0.7592 | 75.92% |
| Skin corrosion | - | 0.9187 | 91.87% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4109 | 41.09% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8110 | 81.10% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7082 | 70.82% |
| Acute Oral Toxicity (c) | III | 0.6164 | 61.64% |
| Estrogen receptor binding | + | 0.6909 | 69.09% |
| Androgen receptor binding | - | 0.6233 | 62.33% |
| Thyroid receptor binding | + | 0.6034 | 60.34% |
| Glucocorticoid receptor binding | - | 0.6163 | 61.63% |
| Aromatase binding | - | 0.6029 | 60.29% |
| PPAR gamma | - | 0.6354 | 63.54% |
| Honey bee toxicity | - | 0.9171 | 91.71% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6890 | 68.90% |
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 | 98.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.44% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.28% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.11% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.51% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.17% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.73% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.76% | 94.73% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.30% | 96.39% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.14% | 97.21% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.53% | 93.10% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.72% | 82.69% |
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 | 139583862 |
| LOTUS | LTS0190277 |
| wikiData | Q105264267 |