(5R)-5-(3,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-one
| Internal ID | b5460ae6-dc12-43b0-9e8c-f04ad9d1f833 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | (5R)-5-(3,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14O3/c1-8-4-10(6-11(14)5-8)9-2-3-12(15)13(16)7-9/h2-3,5,7,10,15-16H,4,6H2,1H3/t10-/m1/s1 |
| InChI Key | QLNZFAWSIZEBMB-SNVBAGLBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H14O3 |
| Molecular Weight | 218.25 g/mol |
| Exact Mass | 218.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.6599 | 65.99% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8620 | 86.20% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9656 | 96.56% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7712 | 77.12% |
| P-glycoprotein inhibitior | - | 0.9921 | 99.21% |
| P-glycoprotein substrate | - | 0.9516 | 95.16% |
| CYP3A4 substrate | - | 0.5584 | 55.84% |
| CYP2C9 substrate | - | 0.7759 | 77.59% |
| CYP2D6 substrate | - | 0.8386 | 83.86% |
| CYP3A4 inhibition | - | 0.8392 | 83.92% |
| CYP2C9 inhibition | + | 0.5626 | 56.26% |
| CYP2C19 inhibition | - | 0.5603 | 56.03% |
| CYP2D6 inhibition | - | 0.9108 | 91.08% |
| CYP1A2 inhibition | + | 0.7198 | 71.98% |
| CYP2C8 inhibition | - | 0.9116 | 91.16% |
| CYP inhibitory promiscuity | + | 0.6606 | 66.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7334 | 73.34% |
| Carcinogenicity (trinary) | Non-required | 0.5174 | 51.74% |
| Eye corrosion | - | 0.9726 | 97.26% |
| Eye irritation | + | 0.5988 | 59.88% |
| Skin irritation | - | 0.6376 | 63.76% |
| Skin corrosion | - | 0.8802 | 88.02% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5612 | 56.12% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5087 | 50.87% |
| skin sensitisation | + | 0.7145 | 71.45% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5897 | 58.97% |
| Acute Oral Toxicity (c) | III | 0.5722 | 57.22% |
| Estrogen receptor binding | - | 0.6470 | 64.70% |
| Androgen receptor binding | + | 0.6726 | 67.26% |
| Thyroid receptor binding | - | 0.5463 | 54.63% |
| Glucocorticoid receptor binding | + | 0.7270 | 72.70% |
| Aromatase binding | - | 0.7355 | 73.55% |
| PPAR gamma | + | 0.6215 | 62.15% |
| Honey bee toxicity | - | 0.9427 | 94.27% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.60% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.06% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.02% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.71% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.67% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.95% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.32% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.75% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.80% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.57% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.51% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162868796 |
| LOTUS | LTS0086415 |
| wikiData | Q105223686 |