5-Hydroxy-6-(3-methylbut-2-enyl)-2-(pent-1-enyl) benzofuran-4-carbaldehyde
| Internal ID | 60fa56c7-deef-450c-a621-4ed85c3a1df8 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 5-hydroxy-6-(3-methylbut-2-enyl)-2-pent-1-enyl-1-benzofuran-4-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22O3/c1-4-5-6-7-15-11-16-17(12-20)19(21)14(9-8-13(2)3)10-18(16)22-15/h6-8,10-12,21H,4-5,9H2,1-3H3 |
| InChI Key | SBYYFNVKZGJIPR-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C19H22O3 |
| Molecular Weight | 298.40 g/mol |
| Exact Mass | 298.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7765 | 77.65% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7119 | 71.19% |
| OATP2B1 inhibitior | - | 0.5806 | 58.06% |
| OATP1B1 inhibitior | + | 0.7309 | 73.09% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7584 | 75.84% |
| P-glycoprotein inhibitior | + | 0.6051 | 60.51% |
| P-glycoprotein substrate | - | 0.5936 | 59.36% |
| CYP3A4 substrate | + | 0.5398 | 53.98% |
| CYP2C9 substrate | - | 0.5971 | 59.71% |
| CYP2D6 substrate | - | 0.8242 | 82.42% |
| CYP3A4 inhibition | - | 0.6531 | 65.31% |
| CYP2C9 inhibition | + | 0.6687 | 66.87% |
| CYP2C19 inhibition | + | 0.6817 | 68.17% |
| CYP2D6 inhibition | - | 0.8004 | 80.04% |
| CYP1A2 inhibition | + | 0.9393 | 93.93% |
| CYP2C8 inhibition | - | 0.5882 | 58.82% |
| CYP inhibitory promiscuity | + | 0.8526 | 85.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5864 | 58.64% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.5581 | 55.81% |
| Skin irritation | - | 0.6939 | 69.39% |
| Skin corrosion | - | 0.8931 | 89.31% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7452 | 74.52% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.4743 | 47.43% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7971 | 79.71% |
| Acute Oral Toxicity (c) | III | 0.5286 | 52.86% |
| Estrogen receptor binding | + | 0.9252 | 92.52% |
| Androgen receptor binding | + | 0.6945 | 69.45% |
| Thyroid receptor binding | + | 0.5946 | 59.46% |
| Glucocorticoid receptor binding | + | 0.8805 | 88.05% |
| Aromatase binding | + | 0.7618 | 76.18% |
| PPAR gamma | + | 0.9190 | 91.90% |
| Honey bee toxicity | - | 0.9156 | 91.56% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 98.11% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.01% | 94.73% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 94.33% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.34% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.40% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.61% | 91.49% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.27% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.99% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.07% | 90.71% |
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 | 75069340 |
| LOTUS | LTS0081667 |
| wikiData | Q105249793 |