Puerariafuran
| Internal ID | 654e1a66-6965-45d4-93a3-251b29b2eb91 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 6-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-benzofuran-3-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12O5/c1-20-14-6-9(18)3-5-12(14)16-13(8-17)11-4-2-10(19)7-15(11)21-16/h2-8,18-19H,1H3 |
| InChI Key | WDOIEKGCNWFDSA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H12O5 |
| Molecular Weight | 284.26 g/mol |
| Exact Mass | 284.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 79.90 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| RefChem:177168 |
| 917237-11-7 |
| SCHEMBL5324279 |
| 6-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-benzofuran-3-carbaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | - | 0.5859 | 58.59% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8261 | 82.61% |
| OATP2B1 inhibitior | - | 0.5869 | 58.69% |
| OATP1B1 inhibitior | + | 0.7856 | 78.56% |
| OATP1B3 inhibitior | + | 0.9741 | 97.41% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4743 | 47.43% |
| P-glycoprotein inhibitior | - | 0.6489 | 64.89% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5441 | 54.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7576 | 75.76% |
| CYP3A4 inhibition | - | 0.6170 | 61.70% |
| CYP2C9 inhibition | + | 0.9730 | 97.30% |
| CYP2C19 inhibition | + | 0.9598 | 95.98% |
| CYP2D6 inhibition | - | 0.7628 | 76.28% |
| CYP1A2 inhibition | + | 0.9485 | 94.85% |
| CYP2C8 inhibition | + | 0.7739 | 77.39% |
| CYP inhibitory promiscuity | + | 0.9159 | 91.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Warning | 0.3772 | 37.72% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | + | 0.7592 | 75.92% |
| Skin irritation | - | 0.6541 | 65.41% |
| Skin corrosion | - | 0.9701 | 97.01% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8111 | 81.11% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9403 | 94.03% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6482 | 64.82% |
| Acute Oral Toxicity (c) | III | 0.5992 | 59.92% |
| Estrogen receptor binding | + | 0.8426 | 84.26% |
| Androgen receptor binding | + | 0.9261 | 92.61% |
| Thyroid receptor binding | + | 0.6638 | 66.38% |
| Glucocorticoid receptor binding | + | 0.8996 | 89.96% |
| Aromatase binding | + | 0.8301 | 83.01% |
| PPAR gamma | + | 0.8653 | 86.53% |
| Honey bee toxicity | - | 0.9138 | 91.38% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 0.9616 | 96.16% |
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 | 98.22% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.63% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.51% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 95.54% | 98.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.57% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 91.80% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.36% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.89% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.57% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.89% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.21% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.91% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.77% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.54% | 96.00% |
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compound!
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