Oryzoxymycin
| Internal ID | 083edad9-ed01-469d-af72-6fbc241c7f2b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | (2R)-2-[(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carbonyl]oxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13NO5/c1-5(9(13)14)16-10(15)6-3-2-4-7(12)8(6)11/h2-5,7-8,12H,11H2,1H3,(H,13,14)/t5-,7+,8+/m1/s1 |
| InChI Key | IQCWWGXPBRRYAF-DTLFHODZSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C10H13NO5 |
| Molecular Weight | 227.21 g/mol |
| Exact Mass | 227.07937252 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -0.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 12640-81-2 |
| (2R)-2-[(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carbonyl]oxypropanoic acid |
| BRN 2857392 |
| DTXSID10155176 |
| 1,3-Cyclohexadiene-1-carboxylic acid, 6-amino-5-hydroxy-, 1-carboxyethyl ester, (5S-(1(S*), 5-alpha,6-beta))- |
| D-2-(6-amino-trans-5-hydroxy-1,3-cyclohexadiene-) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8867 | 88.67% |
| Caco-2 | - | 0.9192 | 91.92% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6357 | 63.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9267 | 92.67% |
| OATP1B3 inhibitior | + | 0.9614 | 96.14% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9742 | 97.42% |
| P-glycoprotein inhibitior | - | 0.9571 | 95.71% |
| P-glycoprotein substrate | - | 0.8757 | 87.57% |
| CYP3A4 substrate | - | 0.5953 | 59.53% |
| CYP2C9 substrate | + | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.9793 | 97.93% |
| CYP2C9 inhibition | - | 0.9189 | 91.89% |
| CYP2C19 inhibition | - | 0.8865 | 88.65% |
| CYP2D6 inhibition | - | 0.9295 | 92.95% |
| CYP1A2 inhibition | - | 0.9227 | 92.27% |
| CYP2C8 inhibition | - | 0.7969 | 79.69% |
| CYP inhibitory promiscuity | - | 0.9655 | 96.55% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7383 | 73.83% |
| Carcinogenicity (trinary) | Non-required | 0.5853 | 58.53% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8771 | 87.71% |
| Skin irritation | - | 0.8071 | 80.71% |
| Skin corrosion | - | 0.9508 | 95.08% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8160 | 81.60% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8388 | 83.88% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6008 | 60.08% |
| Acute Oral Toxicity (c) | III | 0.4859 | 48.59% |
| Estrogen receptor binding | - | 0.8497 | 84.97% |
| Androgen receptor binding | - | 0.7682 | 76.82% |
| Thyroid receptor binding | - | 0.8916 | 89.16% |
| Glucocorticoid receptor binding | - | 0.8237 | 82.37% |
| Aromatase binding | - | 0.8385 | 83.85% |
| PPAR gamma | - | 0.7928 | 79.28% |
| Honey bee toxicity | - | 0.8891 | 88.91% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6836 | 68.36% |
| Fish aquatic toxicity | + | 0.7831 | 78.31% |
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 | 97.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.47% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.79% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.29% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.63% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.85% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.53% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.10% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5492703 |
| LOTUS | LTS0172841 |
| wikiData | Q76309753 |