(5S)-5-ethenyl-5-hydroxy-3-methoxycyclopent-2-en-1-one
| Internal ID | 8bfcc45b-af2c-4eb0-bec2-2f226cdfa31c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins |
| IUPAC Name | (5S)-5-ethenyl-5-hydroxy-3-methoxycyclopent-2-en-1-one |
| SMILES (Canonical) | COC1=CC(=O)C(C1)(C=C)O |
| SMILES (Isomeric) | COC1=CC(=O)[C@](C1)(C=C)O |
| InChI | InChI=1S/C8H10O3/c1-3-8(10)5-6(11-2)4-7(8)9/h3-4,10H,1,5H2,2H3/t8-/m1/s1 |
| InChI Key | DXODJUXMNZSTFU-MRVPVSSYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H10O3 |
| Molecular Weight | 154.16 g/mol |
| Exact Mass | 154.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.6701 | 67.01% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7388 | 73.88% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9510 | 95.10% |
| OATP1B3 inhibitior | + | 0.9652 | 96.52% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8939 | 89.39% |
| P-glycoprotein inhibitior | - | 0.9724 | 97.24% |
| P-glycoprotein substrate | - | 0.9674 | 96.74% |
| CYP3A4 substrate | - | 0.5536 | 55.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8555 | 85.55% |
| CYP3A4 inhibition | - | 0.9411 | 94.11% |
| CYP2C9 inhibition | - | 0.9502 | 95.02% |
| CYP2C19 inhibition | - | 0.7958 | 79.58% |
| CYP2D6 inhibition | - | 0.9466 | 94.66% |
| CYP1A2 inhibition | - | 0.8455 | 84.55% |
| CYP2C8 inhibition | - | 0.9694 | 96.94% |
| CYP inhibitory promiscuity | - | 0.9614 | 96.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.5911 | 59.11% |
| Eye corrosion | - | 0.8445 | 84.45% |
| Eye irritation | + | 0.9680 | 96.80% |
| Skin irritation | + | 0.5736 | 57.36% |
| Skin corrosion | - | 0.8267 | 82.67% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7860 | 78.60% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | + | 0.5082 | 50.82% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5345 | 53.45% |
| Acute Oral Toxicity (c) | III | 0.5480 | 54.80% |
| Estrogen receptor binding | - | 0.8475 | 84.75% |
| Androgen receptor binding | - | 0.5204 | 52.04% |
| Thyroid receptor binding | - | 0.7764 | 77.64% |
| Glucocorticoid receptor binding | - | 0.8621 | 86.21% |
| Aromatase binding | - | 0.8359 | 83.59% |
| PPAR gamma | - | 0.8435 | 84.35% |
| Honey bee toxicity | - | 0.8396 | 83.96% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4452 | 44.52% |
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 | 96.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.61% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.77% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.59% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.46% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.50% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.38% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.51% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163188885 |
| LOTUS | LTS0204107 |
| wikiData | Q104991101 |