(2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one
| Internal ID | 40de840e-1e69-441d-a5c2-63b57f54cccc |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | (2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one |
| SMILES (Canonical) | CC=C(C)C1C(C2=C(O1)C(=CNC2=O)C3=CC=CC=C3)(C)CO |
| SMILES (Isomeric) | C/C=C(\C)/[C@H]1[C@](C2=C(O1)C(=CNC2=O)C3=CC=CC=C3)(C)CO |
| InChI | InChI=1S/C19H21NO3/c1-4-12(2)17-19(3,11-21)15-16(23-17)14(10-20-18(15)22)13-8-6-5-7-9-13/h4-10,17,21H,11H2,1-3H3,(H,20,22)/b12-4+/t17-,19+/m0/s1 |
| InChI Key | JQFNAPFLERTHQU-ZSYXUDMDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H21NO3 |
| Molecular Weight | 311.40 g/mol |
| Exact Mass | 311.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/8d715f90-8457-11ee-9b88-b9db771197a5.jpg "2D Structure of (2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.7164 | 71.64% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6158 | 61.58% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8416 | 84.16% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7767 | 77.67% |
| P-glycoprotein inhibitior | - | 0.6570 | 65.70% |
| P-glycoprotein substrate | - | 0.7548 | 75.48% |
| CYP3A4 substrate | + | 0.5630 | 56.30% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.5715 | 57.15% |
| CYP2C9 inhibition | + | 0.6431 | 64.31% |
| CYP2C19 inhibition | + | 0.5395 | 53.95% |
| CYP2D6 inhibition | - | 0.8922 | 89.22% |
| CYP1A2 inhibition | + | 0.7520 | 75.20% |
| CYP2C8 inhibition | - | 0.6505 | 65.05% |
| CYP inhibitory promiscuity | + | 0.8032 | 80.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5185 | 51.85% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9812 | 98.12% |
| Skin irritation | - | 0.8132 | 81.32% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4374 | 43.74% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8132 | 81.32% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5300 | 53.00% |
| Acute Oral Toxicity (c) | III | 0.4741 | 47.41% |
| Estrogen receptor binding | + | 0.7044 | 70.44% |
| Androgen receptor binding | + | 0.7260 | 72.60% |
| Thyroid receptor binding | + | 0.6817 | 68.17% |
| Glucocorticoid receptor binding | + | 0.7201 | 72.01% |
| Aromatase binding | + | 0.7609 | 76.09% |
| PPAR gamma | + | 0.5326 | 53.26% |
| Honey bee toxicity | - | 0.8493 | 84.93% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9089 | 90.89% |
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 | 96.31% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.93% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.15% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.32% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.12% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.56% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.51% | 89.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.51% | 83.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.92% | 94.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.10% | 91.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.97% | 97.79% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.95% | 95.83% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.25% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11392785 |
| LOTUS | LTS0219918 |
| wikiData | Q77491558 |