9-Hydroxy-7-(2-hydroxy-5-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
| Internal ID | a818076c-0bc1-4883-af73-8e6710d5864b |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 3-O-methylated isoflavonoids > 3-O-methylisoflavones |
| IUPAC Name | 9-hydroxy-7-(2-hydroxy-5-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H12O7/c1-21-8-2-3-11(18)9(4-8)10-6-22-12-5-13-17(24-7-23-13)16(20)14(12)15(10)19/h2-6,18,20H,7H2,1H3 |
| InChI Key | LBUWDVBKYGJEMF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H12O7 |
| Molecular Weight | 328.27 g/mol |
| Exact Mass | 328.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 9-Hydroxy-7-(2-hydroxy-5-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/9-hydroxy-7-2-hydroxy-5-methoxyphenyl-13dioxolo45-gchromen-8-one.jpg "2D Structure of 9-Hydroxy-7-(2-hydroxy-5-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9436 | 94.36% |
| Caco-2 | + | 0.5064 | 50.64% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8368 | 83.68% |
| OATP2B1 inhibitior | - | 0.7032 | 70.32% |
| OATP1B1 inhibitior | + | 0.9522 | 95.22% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | + | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6189 | 61.89% |
| P-glycoprotein inhibitior | + | 0.6327 | 63.27% |
| P-glycoprotein substrate | - | 0.9045 | 90.45% |
| CYP3A4 substrate | + | 0.5656 | 56.56% |
| CYP2C9 substrate | - | 0.8007 | 80.07% |
| CYP2D6 substrate | - | 0.8454 | 84.54% |
| CYP3A4 inhibition | + | 0.7800 | 78.00% |
| CYP2C9 inhibition | + | 0.9226 | 92.26% |
| CYP2C19 inhibition | + | 0.8650 | 86.50% |
| CYP2D6 inhibition | + | 0.6043 | 60.43% |
| CYP1A2 inhibition | - | 0.6149 | 61.49% |
| CYP2C8 inhibition | - | 0.6200 | 62.00% |
| CYP inhibitory promiscuity | + | 0.8850 | 88.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4440 | 44.40% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | + | 0.7551 | 75.51% |
| Skin irritation | - | 0.7354 | 73.54% |
| Skin corrosion | - | 0.9535 | 95.35% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8561 | 85.61% |
| Micronuclear | + | 0.8574 | 85.74% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8804 | 88.04% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4714 | 47.14% |
| Acute Oral Toxicity (c) | III | 0.6427 | 64.27% |
| Estrogen receptor binding | + | 0.8519 | 85.19% |
| Androgen receptor binding | + | 0.8349 | 83.49% |
| Thyroid receptor binding | + | 0.6162 | 61.62% |
| Glucocorticoid receptor binding | + | 0.8767 | 87.67% |
| Aromatase binding | + | 0.7548 | 75.48% |
| PPAR gamma | + | 0.9121 | 91.21% |
| Honey bee toxicity | - | 0.8367 | 83.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9155 | 91.55% |
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 | 99.65% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.72% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.66% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.62% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.33% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.02% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.29% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.05% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.39% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.13% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.40% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.75% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.69% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.75% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.26% | 94.45% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.88% | 95.53% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.03% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.12% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 123462274 |
| LOTUS | LTS0260697 |
| wikiData | Q105149657 |