(5S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-3-methylcyclopent-2-en-1-one
| Internal ID | 4bd7fc1f-6dc4-42f0-be45-dd0793e9ae0f |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | (5S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-3-methylcyclopent-2-en-1-one |
| SMILES (Canonical) | CC1=C(C(=O)C(C1)O)C2=CC(=CC(=C2)O)O |
| SMILES (Isomeric) | CC1=C(C(=O)[C@H](C1)O)C2=CC(=CC(=C2)O)O |
| InChI | InChI=1S/C12H12O4/c1-6-2-10(15)12(16)11(6)7-3-8(13)5-9(14)4-7/h3-5,10,13-15H,2H2,1H3/t10-/m0/s1 |
| InChI Key | QRTRJOXGGOWVOC-JTQLQIEISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H12O4 |
| Molecular Weight | 220.22 g/mol |
| Exact Mass | 220.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| BDBM50104672 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.7444 | 74.44% |
| Blood Brain Barrier | - | 0.5879 | 58.79% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7032 | 70.32% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9530 | 95.30% |
| OATP1B3 inhibitior | + | 0.9554 | 95.54% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.7913 | 79.13% |
| P-glycoprotein inhibitior | - | 0.9771 | 97.71% |
| P-glycoprotein substrate | - | 0.9222 | 92.22% |
| CYP3A4 substrate | - | 0.5905 | 59.05% |
| CYP2C9 substrate | - | 0.5799 | 57.99% |
| CYP2D6 substrate | - | 0.8187 | 81.87% |
| CYP3A4 inhibition | - | 0.7405 | 74.05% |
| CYP2C9 inhibition | - | 0.6295 | 62.95% |
| CYP2C19 inhibition | - | 0.7147 | 71.47% |
| CYP2D6 inhibition | - | 0.9259 | 92.59% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.9056 | 90.56% |
| CYP inhibitory promiscuity | - | 0.5629 | 56.29% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8439 | 84.39% |
| Carcinogenicity (trinary) | Non-required | 0.5564 | 55.64% |
| Eye corrosion | - | 0.9675 | 96.75% |
| Eye irritation | + | 0.9610 | 96.10% |
| Skin irritation | - | 0.5595 | 55.95% |
| Skin corrosion | - | 0.8635 | 86.35% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7668 | 76.68% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.6366 | 63.66% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5932 | 59.32% |
| Acute Oral Toxicity (c) | III | 0.6056 | 60.56% |
| Estrogen receptor binding | + | 0.5344 | 53.44% |
| Androgen receptor binding | + | 0.5338 | 53.38% |
| Thyroid receptor binding | - | 0.7109 | 71.09% |
| Glucocorticoid receptor binding | + | 0.7665 | 76.65% |
| Aromatase binding | - | 0.6513 | 65.13% |
| PPAR gamma | + | 0.5626 | 56.26% |
| Honey bee toxicity | - | 0.9587 | 95.87% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9435 | 94.35% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.04% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.53% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.99% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.73% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.33% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.83% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.40% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.63% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122182013 |
| LOTUS | LTS0192991 |
| wikiData | Q105226614 |