(5R)-5-hydroxy-4-methoxy-5-prop-1-en-2-ylfuran-2-one
| Internal ID | a60c4bae-6cd1-4bc8-91a5-c883bfbe9fee |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (5R)-5-hydroxy-4-methoxy-5-prop-1-en-2-ylfuran-2-one |
| SMILES (Canonical) | CC(=C)C1(C(=CC(=O)O1)OC)O |
| SMILES (Isomeric) | CC(=C)[C@@]1(C(=CC(=O)O1)OC)O |
| InChI | InChI=1S/C8H10O4/c1-5(2)8(10)6(11-3)4-7(9)12-8/h4,10H,1H2,2-3H3/t8-/m1/s1 |
| InChI Key | YCOFRPYSZKIPBQ-MRVPVSSYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H10O4 |
| Molecular Weight | 170.16 g/mol |
| Exact Mass | 170.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9214 | 92.14% |
| Caco-2 | + | 0.6997 | 69.97% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6994 | 69.94% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9141 | 91.41% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9181 | 91.81% |
| P-glycoprotein inhibitior | - | 0.9488 | 94.88% |
| P-glycoprotein substrate | - | 0.9590 | 95.90% |
| CYP3A4 substrate | - | 0.5447 | 54.47% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.9506 | 95.06% |
| CYP2C19 inhibition | - | 0.7333 | 73.33% |
| CYP2D6 inhibition | - | 0.9500 | 95.00% |
| CYP1A2 inhibition | - | 0.8099 | 80.99% |
| CYP2C8 inhibition | - | 0.9623 | 96.23% |
| CYP inhibitory promiscuity | - | 0.7768 | 77.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.4992 | 49.92% |
| Eye corrosion | - | 0.8421 | 84.21% |
| Eye irritation | + | 0.8581 | 85.81% |
| Skin irritation | - | 0.6473 | 64.73% |
| Skin corrosion | - | 0.9461 | 94.61% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7935 | 79.35% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6692 | 66.92% |
| skin sensitisation | - | 0.6849 | 68.49% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.8076 | 80.76% |
| Acute Oral Toxicity (c) | III | 0.3702 | 37.02% |
| Estrogen receptor binding | - | 0.8310 | 83.10% |
| Androgen receptor binding | - | 0.5934 | 59.34% |
| Thyroid receptor binding | - | 0.7555 | 75.55% |
| Glucocorticoid receptor binding | - | 0.8925 | 89.25% |
| Aromatase binding | - | 0.7643 | 76.43% |
| PPAR gamma | - | 0.7512 | 75.12% |
| Honey bee toxicity | - | 0.8443 | 84.43% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8113 | 81.13% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1287622 | Q9Y468 | Lethal(3)malignant brain tumor-like protein 1 |
794.3 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.55% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.55% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.12% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.85% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.84% | 94.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.37% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.83% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.41% | 86.33% |
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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| PubChem | 40468114 |
| NPASS | NPC184548 |
| LOTUS | LTS0169108 |
| wikiData | Q105346379 |