Epoxyquinomicin C
| Internal ID | 178226d5-203b-4836-8d8a-523e4a4c6e57 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylamides |
| IUPAC Name | 2-hydroxy-N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide |
| SMILES (Canonical) | C1=CC=C(C(=C1)C(=O)NC2=CC(=O)C3(C(C2O)O3)CO)O |
| SMILES (Isomeric) | C1=CC=C(C(=C1)C(=O)NC2=CC(=O)[C@]3([C@@H]([C@H]2O)O3)CO)O |
| InChI | InChI=1S/C14H13NO6/c16-6-14-10(18)5-8(11(19)12(14)21-14)15-13(20)7-3-1-2-4-9(7)17/h1-5,11-12,16-17,19H,6H2,(H,15,20)/t11-,12+,14-/m0/s1 |
| InChI Key | JNDISHBDOZQLTR-SCRDCRAPSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C14H13NO6 |
| Molecular Weight | 291.26 g/mol |
| Exact Mass | 291.07428713 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 200496-85-1 |
| 2-hydroxy-N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide |
| DTXSID90942061 |
| Benzamide, 2-hydroxy-N-(2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo(4.1.0)hept-3-en-3-yl)-, (1R-(1-alpha,2-alpha,6-alpha))- |
| 2-Hydroxy-N-[2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzene-1-carboximidic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6443 | 64.43% |
| Caco-2 | - | 0.9156 | 91.56% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5049 | 50.49% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8925 | 89.25% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9249 | 92.49% |
| P-glycoprotein inhibitior | - | 0.9604 | 96.04% |
| P-glycoprotein substrate | - | 0.7170 | 71.70% |
| CYP3A4 substrate | + | 0.5533 | 55.33% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8616 | 86.16% |
| CYP3A4 inhibition | - | 0.8972 | 89.72% |
| CYP2C9 inhibition | - | 0.7526 | 75.26% |
| CYP2C19 inhibition | - | 0.7178 | 71.78% |
| CYP2D6 inhibition | - | 0.8926 | 89.26% |
| CYP1A2 inhibition | - | 0.6781 | 67.81% |
| CYP2C8 inhibition | - | 0.7224 | 72.24% |
| CYP inhibitory promiscuity | - | 0.6921 | 69.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8643 | 86.43% |
| Carcinogenicity (trinary) | Non-required | 0.6442 | 64.42% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9236 | 92.36% |
| Skin irritation | - | 0.7700 | 77.00% |
| Skin corrosion | - | 0.9315 | 93.15% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8955 | 89.55% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7992 | 79.92% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5917 | 59.17% |
| Acute Oral Toxicity (c) | III | 0.5671 | 56.71% |
| Estrogen receptor binding | + | 0.7624 | 76.24% |
| Androgen receptor binding | + | 0.7451 | 74.51% |
| Thyroid receptor binding | - | 0.5814 | 58.14% |
| Glucocorticoid receptor binding | + | 0.6947 | 69.47% |
| Aromatase binding | + | 0.7856 | 78.56% |
| PPAR gamma | + | 0.5802 | 58.02% |
| Honey bee toxicity | - | 0.8892 | 88.92% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7076 | 70.76% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.78% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.60% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.19% | 99.23% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 87.76% | 95.52% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.60% | 91.07% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.31% | 81.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.15% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.06% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.85% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.67% | 98.95% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.19% | 96.00% |
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 | 3075748 |
| LOTUS | LTS0041205 |
| wikiData | Q76279190 |