3-Hydroxy-2-(1,2,3-trihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde
| Internal ID | 8c9d37ad-4af1-467c-a349-6a2b9239dede |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | 3-hydroxy-2-(1,2,3-trihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde |
| SMILES (Canonical) | C1=CC2=C(C=C1C=O)C(C(O2)C(CO)(CO)O)O |
| SMILES (Isomeric) | C1=CC2=C(C=C1C=O)C(C(O2)C(CO)(CO)O)O |
| InChI | InChI=1S/C12H14O6/c13-4-7-1-2-9-8(3-7)10(16)11(18-9)12(17,5-14)6-15/h1-4,10-11,14-17H,5-6H2 |
| InChI Key | LRPVZASMIPELTL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O6 |
| Molecular Weight | 254.24 g/mol |
| Exact Mass | 254.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -0.99 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8985 | 89.85% |
| Caco-2 | - | 0.9245 | 92.45% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5280 | 52.80% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.8525 | 85.25% |
| OATP1B3 inhibitior | + | 0.9671 | 96.71% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9770 | 97.70% |
| P-glycoprotein inhibitior | - | 0.9449 | 94.49% |
| P-glycoprotein substrate | - | 0.9252 | 92.52% |
| CYP3A4 substrate | - | 0.5705 | 57.05% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.7269 | 72.69% |
| CYP3A4 inhibition | - | 0.9310 | 93.10% |
| CYP2C9 inhibition | - | 0.9268 | 92.68% |
| CYP2C19 inhibition | - | 0.8703 | 87.03% |
| CYP2D6 inhibition | - | 0.9260 | 92.60% |
| CYP1A2 inhibition | - | 0.7282 | 72.82% |
| CYP2C8 inhibition | - | 0.6697 | 66.97% |
| CYP inhibitory promiscuity | - | 0.8740 | 87.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5174 | 51.74% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.5761 | 57.61% |
| Skin irritation | - | 0.7212 | 72.12% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5529 | 55.29% |
| Micronuclear | - | 0.5201 | 52.01% |
| Hepatotoxicity | - | 0.5047 | 50.47% |
| skin sensitisation | - | 0.7227 | 72.27% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5814 | 58.14% |
| Acute Oral Toxicity (c) | III | 0.5109 | 51.09% |
| Estrogen receptor binding | + | 0.6437 | 64.37% |
| Androgen receptor binding | - | 0.5978 | 59.78% |
| Thyroid receptor binding | - | 0.6176 | 61.76% |
| Glucocorticoid receptor binding | - | 0.6096 | 60.96% |
| Aromatase binding | - | 0.6071 | 60.71% |
| PPAR gamma | + | 0.6938 | 69.38% |
| Honey bee toxicity | - | 0.9049 | 90.49% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.5907 | 59.07% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.40% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.30% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.97% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.44% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.27% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.54% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.31% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.32% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.29% | 98.95% |
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 | 163066255 |
| LOTUS | LTS0044064 |
| wikiData | Q104171248 |