3-(6-Hydroxy-7,8-dimethoxy-5-oxo-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-2-yl)propanoic acid
| Internal ID | dcc6d88c-c294-4504-abe7-bfc4f64b072f |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 3-(6-hydroxy-7,8-dimethoxy-5-oxo-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-2-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O8/c1-21-9-6-8-12(13(19)15(9)22-2)16(20)24-10-5-7(23-14(8)10)3-4-11(17)18/h6-7,10,14,19H,3-5H2,1-2H3,(H,17,18) |
| InChI Key | DXLKTUQBQNUJRU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O8 |
| Molecular Weight | 338.31 g/mol |
| Exact Mass | 338.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-(6-Hydroxy-7,8-dimethoxy-5-oxo-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-2-yl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-6-hydroxy-78-dimethoxy-5-oxo-233a9b-tetrahydrofuro32-cisochromen-2-ylpropanoic-acid.jpg "2D Structure of 3-(6-Hydroxy-7,8-dimethoxy-5-oxo-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-2-yl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9407 | 94.07% |
| Caco-2 | + | 0.4890 | 48.90% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8482 | 84.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8535 | 85.35% |
| OATP1B3 inhibitior | + | 0.8408 | 84.08% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4871 | 48.71% |
| P-glycoprotein inhibitior | - | 0.7566 | 75.66% |
| P-glycoprotein substrate | - | 0.8313 | 83.13% |
| CYP3A4 substrate | + | 0.5794 | 57.94% |
| CYP2C9 substrate | - | 0.5943 | 59.43% |
| CYP2D6 substrate | - | 0.8550 | 85.50% |
| CYP3A4 inhibition | - | 0.8057 | 80.57% |
| CYP2C9 inhibition | - | 0.8189 | 81.89% |
| CYP2C19 inhibition | - | 0.7215 | 72.15% |
| CYP2D6 inhibition | - | 0.8273 | 82.73% |
| CYP1A2 inhibition | - | 0.5503 | 55.03% |
| CYP2C8 inhibition | + | 0.6757 | 67.57% |
| CYP inhibitory promiscuity | - | 0.8187 | 81.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4688 | 46.88% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.8740 | 87.40% |
| Skin irritation | - | 0.8021 | 80.21% |
| Skin corrosion | - | 0.9376 | 93.76% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6589 | 65.89% |
| Micronuclear | - | 0.5482 | 54.82% |
| Hepatotoxicity | + | 0.5609 | 56.09% |
| skin sensitisation | - | 0.8647 | 86.47% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7142 | 71.42% |
| Acute Oral Toxicity (c) | III | 0.4463 | 44.63% |
| Estrogen receptor binding | + | 0.6948 | 69.48% |
| Androgen receptor binding | - | 0.5283 | 52.83% |
| Thyroid receptor binding | - | 0.5766 | 57.66% |
| Glucocorticoid receptor binding | + | 0.7941 | 79.41% |
| Aromatase binding | - | 0.5769 | 57.69% |
| PPAR gamma | - | 0.5265 | 52.65% |
| Honey bee toxicity | - | 0.9144 | 91.44% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7149 | 71.49% |
| Fish aquatic toxicity | + | 0.8221 | 82.21% |
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 | 99.08% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.68% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.76% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.47% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.98% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.51% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.66% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.19% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.12% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.91% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.89% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.83% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.50% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.99% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.40% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.34% | 96.95% |
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 | 162815627 |
| LOTUS | LTS0221148 |
| wikiData | Q103818776 |