8,9-Dihydroxy-2-methyl-4H,5H-pyrano(3,2-c)(1)benzopyran-4-one
| Internal ID | 9f322ba6-3ce6-4be9-9a77-7295fe156675 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 8,9-dihydroxy-2-methyl-5H-pyrano[3,2-c]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H10O5/c1-6-2-9(14)8-5-17-12-4-11(16)10(15)3-7(12)13(8)18-6/h2-4,15-16H,5H2,1H3 |
| InChI Key | QZZUHPUWIRSQPB-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H10O5 |
| Molecular Weight | 246.21 g/mol |
| Exact Mass | 246.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 37209-30-6 |
| 8,9-dihydroxy-2-methyl-5H-pyrano[3,2-c]chromen-4-one |
| 3V8ST5MC5Z |
| 8,9-Dihydroxy-2-methyl-4H,5H-pyrano[3,2-c][1]benzopyran-4-one |
| 8,9-DIHYDROXY-2-METHYL-4H,5H-PYRANO[3,2-C]CHROMEN-4-ONE |
| 4H,5H-Pyrano(3,2-c)(1)benzopyran-4-one, 8,9-dihydroxy-2-methyl- |
| 4H,5H-Pyrano[3,2-c][1]benzopyran-4-one, 8,9-dihydroxy-2-methyl- |
| UNII-3V8ST5MC5Z |
| CHEMBL253329 |
| DTXSID10190704 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9411 | 94.11% |
| Caco-2 | - | 0.6806 | 68.06% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8094 | 80.94% |
| OATP2B1 inhibitior | - | 0.5815 | 58.15% |
| OATP1B1 inhibitior | + | 0.9584 | 95.84% |
| OATP1B3 inhibitior | + | 0.9859 | 98.59% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7690 | 76.90% |
| P-glycoprotein inhibitior | - | 0.9369 | 93.69% |
| P-glycoprotein substrate | - | 0.8954 | 89.54% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8375 | 83.75% |
| CYP3A4 inhibition | - | 0.8304 | 83.04% |
| CYP2C9 inhibition | - | 0.7742 | 77.42% |
| CYP2C19 inhibition | - | 0.7995 | 79.95% |
| CYP2D6 inhibition | - | 0.9131 | 91.31% |
| CYP1A2 inhibition | + | 0.9164 | 91.64% |
| CYP2C8 inhibition | - | 0.9392 | 93.92% |
| CYP inhibitory promiscuity | - | 0.7126 | 71.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6629 | 66.29% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | + | 0.7279 | 72.79% |
| Skin irritation | - | 0.5988 | 59.88% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7579 | 75.79% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6073 | 60.73% |
| skin sensitisation | - | 0.8022 | 80.22% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6076 | 60.76% |
| Acute Oral Toxicity (c) | III | 0.6554 | 65.54% |
| Estrogen receptor binding | + | 0.7640 | 76.40% |
| Androgen receptor binding | + | 0.7975 | 79.75% |
| Thyroid receptor binding | - | 0.5577 | 55.77% |
| Glucocorticoid receptor binding | + | 0.8415 | 84.15% |
| Aromatase binding | + | 0.6000 | 60.00% |
| PPAR gamma | + | 0.7554 | 75.54% |
| Honey bee toxicity | - | 0.8828 | 88.28% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8762 | 87.62% |
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 | 96.52% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.73% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.31% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.19% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.60% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.56% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.51% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.23% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.01% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.43% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.25% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.11% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.57% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.15% | 94.00% |
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 | 3084655 |
| LOTUS | LTS0099986 |
| wikiData | Q15410872 |