2-(1,4-Dihydroxycyclohexyl)-5-hydroxy-7-methoxychromen-4-one
| Internal ID | 6b4ce86a-51b8-4664-92a9-99ca898e4e89 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 2-(1,4-dihydroxycyclohexyl)-5-hydroxy-7-methoxychromen-4-one |
| SMILES (Canonical) | COC1=CC(=C2C(=C1)OC(=CC2=O)C3(CCC(CC3)O)O)O |
| SMILES (Isomeric) | COC1=CC(=C2C(=C1)OC(=CC2=O)C3(CCC(CC3)O)O)O |
| InChI | InChI=1S/C16H18O6/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/h6-9,17-18,20H,2-5H2,1H3 |
| InChI Key | IBXBPULMGGORCL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O6 |
| Molecular Weight | 306.31 g/mol |
| Exact Mass | 306.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.5333 | 53.33% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8496 | 84.96% |
| OATP2B1 inhibitior | - | 0.5738 | 57.38% |
| OATP1B1 inhibitior | + | 0.9289 | 92.89% |
| OATP1B3 inhibitior | + | 0.9573 | 95.73% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4770 | 47.70% |
| P-glycoprotein inhibitior | - | 0.8529 | 85.29% |
| P-glycoprotein substrate | - | 0.7855 | 78.55% |
| CYP3A4 substrate | + | 0.6125 | 61.25% |
| CYP2C9 substrate | - | 0.5898 | 58.98% |
| CYP2D6 substrate | - | 0.7924 | 79.24% |
| CYP3A4 inhibition | - | 0.6962 | 69.62% |
| CYP2C9 inhibition | - | 0.8393 | 83.93% |
| CYP2C19 inhibition | - | 0.6041 | 60.41% |
| CYP2D6 inhibition | - | 0.8925 | 89.25% |
| CYP1A2 inhibition | - | 0.7156 | 71.56% |
| CYP2C8 inhibition | - | 0.6532 | 65.32% |
| CYP inhibitory promiscuity | - | 0.9029 | 90.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5279 | 52.79% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.8572 | 85.72% |
| Skin irritation | - | 0.7724 | 77.24% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7472 | 74.72% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.7195 | 71.95% |
| skin sensitisation | - | 0.9103 | 91.03% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7469 | 74.69% |
| Acute Oral Toxicity (c) | III | 0.6692 | 66.92% |
| Estrogen receptor binding | + | 0.7771 | 77.71% |
| Androgen receptor binding | + | 0.8200 | 82.00% |
| Thyroid receptor binding | - | 0.5357 | 53.57% |
| Glucocorticoid receptor binding | + | 0.7996 | 79.96% |
| Aromatase binding | + | 0.8547 | 85.47% |
| PPAR gamma | + | 0.8351 | 83.51% |
| Honey bee toxicity | - | 0.7807 | 78.07% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7098 | 70.98% |
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% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.55% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.06% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.84% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.70% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.24% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.26% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.78% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.69% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.27% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.51% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.48% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.89% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.34% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.92% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.03% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.28% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.49% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.40% | 91.19% |
| CHEMBL3194 | P02766 | Transthyretin | 80.55% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 13965744 |
| LOTUS | LTS0051615 |
| wikiData | Q105110811 |