3-(6-Hydroxy-1,3-benzodioxol-5-yl)-2,4-dihydrochromene-3,7-diol
| Internal ID | d19fcf9f-a111-4656-a21c-b836f8b0e84e |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols |
| IUPAC Name | 3-(6-hydroxy-1,3-benzodioxol-5-yl)-2,4-dihydrochromene-3,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14O6/c17-10-2-1-9-6-16(19,7-20-13(9)3-10)11-4-14-15(5-12(11)18)22-8-21-14/h1-5,17-19H,6-8H2 |
| InChI Key | HQMOTYNSXCURDB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H14O6 |
| Molecular Weight | 302.28 g/mol |
| Exact Mass | 302.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 88.40 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8392 | 83.92% |
| Caco-2 | + | 0.5343 | 53.43% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6290 | 62.90% |
| OATP2B1 inhibitior | - | 0.5734 | 57.34% |
| OATP1B1 inhibitior | + | 0.9233 | 92.33% |
| OATP1B3 inhibitior | + | 0.9038 | 90.38% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5338 | 53.38% |
| P-glycoprotein inhibitior | - | 0.7734 | 77.34% |
| P-glycoprotein substrate | - | 0.8450 | 84.50% |
| CYP3A4 substrate | - | 0.5476 | 54.76% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | + | 0.3943 | 39.43% |
| CYP3A4 inhibition | - | 0.5733 | 57.33% |
| CYP2C9 inhibition | - | 0.7454 | 74.54% |
| CYP2C19 inhibition | - | 0.6902 | 69.02% |
| CYP2D6 inhibition | - | 0.7198 | 71.98% |
| CYP1A2 inhibition | - | 0.8867 | 88.67% |
| CYP2C8 inhibition | - | 0.7547 | 75.47% |
| CYP inhibitory promiscuity | - | 0.6280 | 62.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4626 | 46.26% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | + | 0.9277 | 92.77% |
| Skin irritation | - | 0.7747 | 77.47% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7948 | 79.48% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8624 | 86.24% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6297 | 62.97% |
| Acute Oral Toxicity (c) | III | 0.5515 | 55.15% |
| Estrogen receptor binding | + | 0.8617 | 86.17% |
| Androgen receptor binding | + | 0.7588 | 75.88% |
| Thyroid receptor binding | + | 0.7268 | 72.68% |
| Glucocorticoid receptor binding | + | 0.6864 | 68.64% |
| Aromatase binding | + | 0.7245 | 72.45% |
| PPAR gamma | + | 0.8448 | 84.48% |
| Honey bee toxicity | - | 0.8732 | 87.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8310 | 83.10% |
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 | 99.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.95% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.92% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.01% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.49% | 99.15% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.27% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.24% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.80% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.00% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.66% | 95.56% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.53% | 82.67% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 80.38% | 96.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 91566163 |
| LOTUS | LTS0140457 |
| wikiData | Q105032313 |