5-Hydroxy-2-(pent-1-en-1-yl)-1-benzofuran-4-carbaldehyde
| Internal ID | a4aeeefd-96ee-47ea-b514-a8fe102a4e29 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 5-hydroxy-2-pent-1-enyl-1-benzofuran-4-carbaldehyde |
| SMILES (Canonical) | CCCC=CC1=CC2=C(O1)C=CC(=C2C=O)O |
| SMILES (Isomeric) | CCCC=CC1=CC2=C(O1)C=CC(=C2C=O)O |
| InChI | InChI=1S/C14H14O3/c1-2-3-4-5-10-8-11-12(9-15)13(16)6-7-14(11)17-10/h4-9,16H,2-3H2,1H3 |
| InChI Key | YBEKEVJDAKBMRA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H14O3 |
| Molecular Weight | 230.26 g/mol |
| Exact Mass | 230.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 5-Hydroxy-2-(pent-1-en-1-yl)-1-benzofuran-4-carbaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6548 | 65.48% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Plasma membrane | 0.4742 | 47.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8076 | 80.76% |
| OATP1B3 inhibitior | + | 0.9779 | 97.79% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8001 | 80.01% |
| P-glycoprotein inhibitior | - | 0.8691 | 86.91% |
| P-glycoprotein substrate | - | 0.8038 | 80.38% |
| CYP3A4 substrate | - | 0.5554 | 55.54% |
| CYP2C9 substrate | - | 0.5971 | 59.71% |
| CYP2D6 substrate | - | 0.8242 | 82.42% |
| CYP3A4 inhibition | - | 0.8718 | 87.18% |
| CYP2C9 inhibition | - | 0.5760 | 57.60% |
| CYP2C19 inhibition | + | 0.6665 | 66.65% |
| CYP2D6 inhibition | - | 0.9098 | 90.98% |
| CYP1A2 inhibition | + | 0.9221 | 92.21% |
| CYP2C8 inhibition | - | 0.6310 | 63.10% |
| CYP inhibitory promiscuity | + | 0.7070 | 70.70% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4435 | 44.35% |
| Eye corrosion | - | 0.9464 | 94.64% |
| Eye irritation | + | 0.8131 | 81.31% |
| Skin irritation | - | 0.5489 | 54.89% |
| Skin corrosion | - | 0.9172 | 91.72% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5190 | 51.90% |
| Micronuclear | - | 0.6241 | 62.41% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.5718 | 57.18% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7689 | 76.89% |
| Acute Oral Toxicity (c) | III | 0.4441 | 44.41% |
| Estrogen receptor binding | + | 0.8839 | 88.39% |
| Androgen receptor binding | + | 0.8090 | 80.90% |
| Thyroid receptor binding | - | 0.5410 | 54.10% |
| Glucocorticoid receptor binding | + | 0.8655 | 86.55% |
| Aromatase binding | + | 0.7453 | 74.53% |
| PPAR gamma | + | 0.9246 | 92.46% |
| Honey bee toxicity | - | 0.9564 | 95.64% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.76% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.27% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.26% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.74% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.21% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.37% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.56% | 89.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 88.50% | 80.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.67% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.54% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.44% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.12% | 92.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71418337 |
| LOTUS | LTS0152070 |
| wikiData | Q82825868 |