17-hydroxy-N-(O-methyl)septoriamycin A
| Internal ID | f647df22-465a-449b-9b96-34abfdaabf1a |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | 4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2S)-1-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H31NO5/c1-5-16(13-25)21-14(2)11-15(3)22(29-21)19-20(26)18(12-24(28-4)23(19)27)17-9-7-6-8-10-17/h6-10,12,14-16,21-22,25-26H,5,11,13H2,1-4H3/t14-,15+,16-,21-,22+/m0/s1 |
| InChI Key | OTRRFAJXBBJDQG-VTEXIKTKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H31NO5 |
| Molecular Weight | 401.50 g/mol |
| Exact Mass | 401.22022309 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.40 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9346 | 93.46% |
| Caco-2 | + | 0.5163 | 51.63% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6040 | 60.40% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8577 | 85.77% |
| OATP1B3 inhibitior | + | 0.9288 | 92.88% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9235 | 92.35% |
| P-glycoprotein inhibitior | + | 0.7995 | 79.95% |
| P-glycoprotein substrate | - | 0.6556 | 65.56% |
| CYP3A4 substrate | + | 0.6221 | 62.21% |
| CYP2C9 substrate | + | 0.6117 | 61.17% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | + | 0.5095 | 50.95% |
| CYP2C9 inhibition | - | 0.5463 | 54.63% |
| CYP2C19 inhibition | + | 0.5307 | 53.07% |
| CYP2D6 inhibition | - | 0.8631 | 86.31% |
| CYP1A2 inhibition | - | 0.7196 | 71.96% |
| CYP2C8 inhibition | - | 0.5954 | 59.54% |
| CYP inhibitory promiscuity | - | 0.6645 | 66.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5774 | 57.74% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.9443 | 94.43% |
| Skin irritation | - | 0.8032 | 80.32% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4054 | 40.54% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5821 | 58.21% |
| skin sensitisation | - | 0.8433 | 84.33% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7165 | 71.65% |
| Acute Oral Toxicity (c) | III | 0.6035 | 60.35% |
| Estrogen receptor binding | + | 0.7161 | 71.61% |
| Androgen receptor binding | + | 0.6898 | 68.98% |
| Thyroid receptor binding | + | 0.6491 | 64.91% |
| Glucocorticoid receptor binding | + | 0.6241 | 62.41% |
| Aromatase binding | + | 0.6470 | 64.70% |
| PPAR gamma | + | 0.6111 | 61.11% |
| Honey bee toxicity | - | 0.8433 | 84.33% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8941 | 89.41% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.77% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.54% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.03% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.96% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.45% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.80% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.05% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.42% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.30% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.10% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583209 |
| LOTUS | LTS0211441 |
| wikiData | Q75057078 |