3-Hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carbaldehyde
| Internal ID | 20914939-41d6-4c05-9afb-3172ea213c13 |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | 3-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carbaldehyde |
| SMILES (Canonical) | CC(=C)C1C(C2=C(O1)C=CC(=C2)C=O)O |
| SMILES (Isomeric) | CC(=C)C1C(C2=C(O1)C=CC(=C2)C=O)O |
| InChI | InChI=1S/C12H12O3/c1-7(2)12-11(14)9-5-8(6-13)3-4-10(9)15-12/h3-6,11-12,14H,1H2,2H3 |
| InChI Key | UMQLEWQTCIYWDC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H12O3 |
| Molecular Weight | 204.22 g/mol |
| Exact Mass | 204.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5988 | 59.88% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6829 | 68.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8774 | 87.74% |
| OATP1B3 inhibitior | + | 0.9786 | 97.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8379 | 83.79% |
| P-glycoprotein inhibitior | - | 0.9305 | 93.05% |
| P-glycoprotein substrate | - | 0.8922 | 89.22% |
| CYP3A4 substrate | - | 0.5792 | 57.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6891 | 68.91% |
| CYP3A4 inhibition | - | 0.7884 | 78.84% |
| CYP2C9 inhibition | - | 0.6970 | 69.70% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9523 | 95.23% |
| CYP1A2 inhibition | + | 0.9369 | 93.69% |
| CYP2C8 inhibition | - | 0.8555 | 85.55% |
| CYP inhibitory promiscuity | + | 0.7964 | 79.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4579 | 45.79% |
| Eye corrosion | - | 0.8477 | 84.77% |
| Eye irritation | + | 0.8850 | 88.50% |
| Skin irritation | + | 0.6126 | 61.26% |
| Skin corrosion | - | 0.9064 | 90.64% |
| Ames mutagenesis | - | 0.5547 | 55.47% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6666 | 66.66% |
| Micronuclear | + | 0.8140 | 81.40% |
| Hepatotoxicity | + | 0.6051 | 60.51% |
| skin sensitisation | + | 0.6848 | 68.48% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6201 | 62.01% |
| Acute Oral Toxicity (c) | III | 0.5551 | 55.51% |
| Estrogen receptor binding | - | 0.6035 | 60.35% |
| Androgen receptor binding | - | 0.7205 | 72.05% |
| Thyroid receptor binding | - | 0.6439 | 64.39% |
| Glucocorticoid receptor binding | - | 0.8485 | 84.85% |
| Aromatase binding | - | 0.6422 | 64.22% |
| PPAR gamma | - | 0.6916 | 69.16% |
| Honey bee toxicity | - | 0.8378 | 83.78% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9717 | 97.17% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.17% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.20% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.74% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.30% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.77% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.10% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.80% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.85% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.58% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.23% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.04% | 100.00% |
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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| PubChem | 14165208 |
| LOTUS | LTS0167744 |
| wikiData | Q105275658 |