Epoxyquinomicin B
| Internal ID | d7308847-b98a-4d58-84ca-bbbf7594b41f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylamides |
| IUPAC Name | 2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-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(C2=O)O3)CO)O |
| SMILES (Isomeric) | C1=CC=C(C(=C1)C(=O)NC2=CC(=O)[C@]3([C@@H](C2=O)O3)CO)O |
| InChI | InChI=1S/C14H11NO6/c16-6-14-10(18)5-8(11(19)12(14)21-14)15-13(20)7-3-1-2-4-9(7)17/h1-5,12,16-17H,6H2,(H,15,20)/t12-,14+/m1/s1 |
| InChI Key | VIGCRVLJRHAWJR-OCCSQVGLSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C14H11NO6 |
| Molecular Weight | 289.24 g/mol |
| Exact Mass | 289.05863707 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | -0.71 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 175448-32-5 |
| (1S)-2-Hydroxy-N-(6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo(4.1.0)hept-3-en-3-yl)benzamide |
| 2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide |
| Benzamide, 2-hydroxy-N-(6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo(4.1.0)hept-3-en-3-yl)-, (1S)- |
| CHEMBL317846 |
| DTXSID10938668 |
| 2-Hydroxy-N-[6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzene-1-carboximidic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8857 | 88.57% |
| Caco-2 | - | 0.8545 | 85.45% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5147 | 51.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8936 | 89.36% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8764 | 87.64% |
| P-glycoprotein inhibitior | - | 0.9558 | 95.58% |
| P-glycoprotein substrate | - | 0.7772 | 77.72% |
| CYP3A4 substrate | + | 0.5327 | 53.27% |
| CYP2C9 substrate | - | 0.6116 | 61.16% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.9321 | 93.21% |
| CYP2C9 inhibition | - | 0.7217 | 72.17% |
| CYP2C19 inhibition | - | 0.6912 | 69.12% |
| CYP2D6 inhibition | - | 0.8958 | 89.58% |
| CYP1A2 inhibition | - | 0.6772 | 67.72% |
| CYP2C8 inhibition | - | 0.7771 | 77.71% |
| CYP inhibitory promiscuity | - | 0.6021 | 60.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8561 | 85.61% |
| Carcinogenicity (trinary) | Non-required | 0.6420 | 64.20% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8813 | 88.13% |
| Skin irritation | - | 0.7704 | 77.04% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8970 | 89.70% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5275 | 52.75% |
| skin sensitisation | - | 0.7935 | 79.35% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6468 | 64.68% |
| Acute Oral Toxicity (c) | III | 0.5653 | 56.53% |
| Estrogen receptor binding | + | 0.6276 | 62.76% |
| Androgen receptor binding | + | 0.8007 | 80.07% |
| Thyroid receptor binding | - | 0.5680 | 56.80% |
| Glucocorticoid receptor binding | + | 0.6642 | 66.42% |
| Aromatase binding | + | 0.7467 | 74.67% |
| PPAR gamma | + | 0.7239 | 72.39% |
| Honey bee toxicity | - | 0.9295 | 92.95% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.6481 | 64.81% |
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 | 98.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.67% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.88% | 81.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.59% | 89.63% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.04% | 91.07% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 87.32% | 85.83% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.27% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.75% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.28% | 94.73% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.75% | 95.52% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.66% | 87.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.41% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.04% | 85.14% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.84% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.06% | 98.95% |
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 | 3075331 |
| LOTUS | LTS0262773 |
| wikiData | Q76279120 |