5-Hydroxy-2-(1-hydroxy-4-oxocyclohexyl)-7-methoxychromen-4-one
| Internal ID | c6534155-d1ea-4f8c-9248-faf9fe47e4f5 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 5-hydroxy-2-(1-hydroxy-4-oxocyclohexyl)-7-methoxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O6/c1-21-10-6-11(18)15-12(19)8-14(22-13(15)7-10)16(20)4-2-9(17)3-5-16/h6-8,18,20H,2-5H2,1H3 |
| InChI Key | KFJURKSPWBQUFA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | + | 0.5133 | 51.33% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8689 | 86.89% |
| OATP2B1 inhibitior | - | 0.7114 | 71.14% |
| OATP1B1 inhibitior | + | 0.9472 | 94.72% |
| OATP1B3 inhibitior | + | 0.9668 | 96.68% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6225 | 62.25% |
| P-glycoprotein inhibitior | - | 0.8026 | 80.26% |
| P-glycoprotein substrate | - | 0.8670 | 86.70% |
| CYP3A4 substrate | + | 0.5603 | 56.03% |
| CYP2C9 substrate | + | 0.6040 | 60.40% |
| CYP2D6 substrate | - | 0.8065 | 80.65% |
| CYP3A4 inhibition | - | 0.7843 | 78.43% |
| CYP2C9 inhibition | - | 0.8496 | 84.96% |
| CYP2C19 inhibition | - | 0.7228 | 72.28% |
| CYP2D6 inhibition | - | 0.9078 | 90.78% |
| CYP1A2 inhibition | - | 0.7301 | 73.01% |
| CYP2C8 inhibition | - | 0.6421 | 64.21% |
| CYP inhibitory promiscuity | - | 0.9498 | 94.98% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5546 | 55.46% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.8130 | 81.30% |
| Skin irritation | - | 0.7890 | 78.90% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6318 | 63.18% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6269 | 62.69% |
| skin sensitisation | - | 0.9258 | 92.58% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6069 | 60.69% |
| Acute Oral Toxicity (c) | III | 0.6542 | 65.42% |
| Estrogen receptor binding | + | 0.7958 | 79.58% |
| Androgen receptor binding | + | 0.8130 | 81.30% |
| Thyroid receptor binding | - | 0.6644 | 66.44% |
| Glucocorticoid receptor binding | + | 0.8183 | 81.83% |
| Aromatase binding | + | 0.8295 | 82.95% |
| PPAR gamma | + | 0.8649 | 86.49% |
| Honey bee toxicity | - | 0.8412 | 84.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7799 | 77.99% |
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 | 99.58% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.57% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.11% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.39% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.92% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.47% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.22% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.52% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.04% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.40% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.44% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.30% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.40% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.89% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13965743 |
| LOTUS | LTS0120655 |
| wikiData | Q105140426 |