9-Hydroxy-5,6-dihydrofuro[3,2-g]chromen-7-one
| Internal ID | 8cd15ea3-fa79-42f8-8e48-9a173097c8dd |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Linear furanocoumarins |
| IUPAC Name | 9-hydroxy-5,6-dihydrofuro[3,2-g]chromen-7-one |
| SMILES (Canonical) | C1CC(=O)OC2=C1C=C3C=COC3=C2O |
| SMILES (Isomeric) | C1CC(=O)OC2=C1C=C3C=COC3=C2O |
| InChI | InChI=1S/C11H8O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h3-5,13H,1-2H2 |
| InChI Key | PQXZXDMORSYKDE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H8O4 |
| Molecular Weight | 204.18 g/mol |
| Exact Mass | 204.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| AKOS015961084 |
| AC-13005 |
![2D Structure of 9-Hydroxy-5,6-dihydrofuro[3,2-g]chromen-7-one](https://plantaedb.com/storage/docs/compounds/2023/07/9-hydroxy-56-dihydrofuro32-gchromen-7-one.jpg "2D Structure of 9-Hydroxy-5,6-dihydrofuro[3,2-g]chromen-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9570 | 95.70% |
| Caco-2 | + | 0.7627 | 76.27% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8189 | 81.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9328 | 93.28% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8485 | 84.85% |
| P-glycoprotein inhibitior | - | 0.9597 | 95.97% |
| P-glycoprotein substrate | - | 0.9637 | 96.37% |
| CYP3A4 substrate | - | 0.6007 | 60.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7645 | 76.45% |
| CYP3A4 inhibition | - | 0.8337 | 83.37% |
| CYP2C9 inhibition | + | 0.5672 | 56.72% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.6896 | 68.96% |
| CYP1A2 inhibition | + | 0.7984 | 79.84% |
| CYP2C8 inhibition | - | 0.7628 | 76.28% |
| CYP inhibitory promiscuity | - | 0.8592 | 85.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.3821 | 38.21% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | + | 0.7530 | 75.30% |
| Skin irritation | - | 0.5808 | 58.08% |
| Skin corrosion | - | 0.9562 | 95.62% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6704 | 67.04% |
| Micronuclear | + | 0.5259 | 52.59% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7094 | 70.94% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7625 | 76.25% |
| Acute Oral Toxicity (c) | I | 0.4503 | 45.03% |
| Estrogen receptor binding | + | 0.6275 | 62.75% |
| Androgen receptor binding | - | 0.4823 | 48.23% |
| Thyroid receptor binding | - | 0.6568 | 65.68% |
| Glucocorticoid receptor binding | - | 0.5067 | 50.67% |
| Aromatase binding | + | 0.6039 | 60.39% |
| PPAR gamma | + | 0.8415 | 84.15% |
| Honey bee toxicity | - | 0.9482 | 94.82% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7179 | 71.79% |
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 | 99.01% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.82% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.10% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.58% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.78% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.17% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.00% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.00% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.83% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.90% | 94.45% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.88% | 93.65% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.75% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.01% | 89.00% |
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