[(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate
| Internal ID | 2c7176d8-a199-4b1f-8214-ee186e74f9ab |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O6/c1-20-14(18)8-7-12(16)9-13(17)10-21-15(19)11-5-3-2-4-6-11/h2-8,13,17H,9-10H2,1H3/b8-7+/t13-/m0/s1 |
| InChI Key | DLQZZFILZYWBJV-GWJCSSMESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H16O6 |
| Molecular Weight | 292.28 g/mol |
| Exact Mass | 292.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| 7-Hydroxy-6-hydromelodienone |
| [(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate |
| CHEMBL4636742 |
| Methyl (S-(E))-7-(benzoyloxy)-6-hydroxy-4-oxo-2-heptenoate |
| 2-Heptenoic acid, 7-(benzoyloxy)-6-hydroxy-4-oxo-, methyl ester, (S-(E))- |
![2D Structure of [(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e2s-2-hydroxy-7-methoxy-47-dioxohept-5-enyl-benzoate.jpg "2D Structure of [(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | + | 0.7353 | 73.53% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8727 | 87.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9380 | 93.80% |
| OATP1B3 inhibitior | + | 0.9590 | 95.90% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6481 | 64.81% |
| P-glycoprotein inhibitior | - | 0.9052 | 90.52% |
| P-glycoprotein substrate | - | 0.8174 | 81.74% |
| CYP3A4 substrate | - | 0.5198 | 51.98% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | - | 0.9335 | 93.35% |
| CYP2C9 inhibition | - | 0.8926 | 89.26% |
| CYP2C19 inhibition | - | 0.9211 | 92.11% |
| CYP2D6 inhibition | - | 0.9348 | 93.48% |
| CYP1A2 inhibition | - | 0.8717 | 87.17% |
| CYP2C8 inhibition | - | 0.7656 | 76.56% |
| CYP inhibitory promiscuity | - | 0.9339 | 93.39% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6959 | 69.59% |
| Carcinogenicity (trinary) | Non-required | 0.7744 | 77.44% |
| Eye corrosion | - | 0.9147 | 91.47% |
| Eye irritation | - | 0.7483 | 74.83% |
| Skin irritation | - | 0.6289 | 62.89% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6656 | 66.56% |
| Micronuclear | - | 0.6249 | 62.49% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6647 | 66.47% |
| Acute Oral Toxicity (c) | III | 0.6466 | 64.66% |
| Estrogen receptor binding | + | 0.6972 | 69.72% |
| Androgen receptor binding | - | 0.5327 | 53.27% |
| Thyroid receptor binding | - | 0.7568 | 75.68% |
| Glucocorticoid receptor binding | - | 0.6098 | 60.98% |
| Aromatase binding | - | 0.5932 | 59.32% |
| PPAR gamma | - | 0.8334 | 83.34% |
| Honey bee toxicity | - | 0.9182 | 91.82% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.6843 | 68.43% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.14% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.25% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.24% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.79% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.27% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.95% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.88% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.23% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.57% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 84.06% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.74% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.02% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6438688 |
| LOTUS | LTS0208452 |
| wikiData | Q105104070 |