(2R,3S)-2-hydroxy-3-[(E,3R)-3-hydroxy-2-methylbut-1-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one
| Internal ID | 22688909-1799-484f-9c68-e1d39022e893 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | (2R,3S)-2-hydroxy-3-[(E,3R)-3-hydroxy-2-methylbut-1-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H21NO4/c1-11(12(2)21)9-19(3)15-16(24-18(19)23)14(10-20-17(15)22)13-7-5-4-6-8-13/h4-10,12,18,21,23H,1-3H3,(H,20,22)/b11-9+/t12-,18-,19+/m1/s1 |
| InChI Key | UHCZAGPGRURPHV-FCZIKTCISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H21NO4 |
| Molecular Weight | 327.40 g/mol |
| Exact Mass | 327.14705815 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2R,3S)-2-hydroxy-3-[(E,3R)-3-hydroxy-2-methylbut-1-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5b046450-8359-11ee-a1e7-e16f7a524f94.jpg "2D Structure of (2R,3S)-2-hydroxy-3-[(E,3R)-3-hydroxy-2-methylbut-1-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.5547 | 55.47% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5418 | 54.18% |
| OATP2B1 inhibitior | - | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.8954 | 89.54% |
| OATP1B3 inhibitior | + | 0.9236 | 92.36% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5972 | 59.72% |
| P-glycoprotein inhibitior | - | 0.5630 | 56.30% |
| P-glycoprotein substrate | - | 0.7124 | 71.24% |
| CYP3A4 substrate | + | 0.5791 | 57.91% |
| CYP2C9 substrate | - | 0.5983 | 59.83% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.6467 | 64.67% |
| CYP2C9 inhibition | + | 0.6839 | 68.39% |
| CYP2C19 inhibition | - | 0.5161 | 51.61% |
| CYP2D6 inhibition | - | 0.8814 | 88.14% |
| CYP1A2 inhibition | + | 0.6009 | 60.09% |
| CYP2C8 inhibition | - | 0.6604 | 66.04% |
| CYP inhibitory promiscuity | + | 0.5628 | 56.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Danger | 0.4704 | 47.04% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8922 | 89.22% |
| Skin irritation | - | 0.8201 | 82.01% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6105 | 61.05% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8126 | 81.26% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7160 | 71.60% |
| Acute Oral Toxicity (c) | III | 0.4558 | 45.58% |
| Estrogen receptor binding | + | 0.7555 | 75.55% |
| Androgen receptor binding | + | 0.5653 | 56.53% |
| Thyroid receptor binding | + | 0.7266 | 72.66% |
| Glucocorticoid receptor binding | + | 0.7911 | 79.11% |
| Aromatase binding | + | 0.8480 | 84.80% |
| PPAR gamma | + | 0.5898 | 58.98% |
| Honey bee toxicity | - | 0.7759 | 77.59% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9492 | 94.92% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.28% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.93% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.36% | 83.82% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.95% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.41% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.25% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.09% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.78% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.19% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.32% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.99% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.67% | 83.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.86% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.83% | 85.14% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.84% | 83.10% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.33% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.11% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.96% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.82% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.79% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10958389 |
| LOTUS | LTS0163955 |
| wikiData | Q105272704 |