(R)-3-Hydroxy-1-[(R)-4-hydroxy-1,3-dihydroisobenzofuran-1-yl]butan-2-one
| Internal ID | 8c9ec92a-4403-4ee1-ba76-7a00b4d5142d |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans |
| IUPAC Name | (3R)-3-hydroxy-1-[(1R)-4-hydroxy-1,3-dihydro-2-benzofuran-1-yl]butan-2-one |
| SMILES (Canonical) | CC(C(=O)CC1C2=C(CO1)C(=CC=C2)O)O |
| SMILES (Isomeric) | C[C@H](C(=O)C[C@@H]1C2=C(CO1)C(=CC=C2)O)O |
| InChI | InChI=1S/C12H14O4/c1-7(13)11(15)5-12-8-3-2-4-10(14)9(8)6-16-12/h2-4,7,12-14H,5-6H2,1H3/t7-,12-/m1/s1 |
| InChI Key | BBGDMJGYFNHPDK-JMCQJSRRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.24 g/mol |
| Exact Mass | 222.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| Q27138036 |
| (R)-3-Hydroxy-1-[(R)-4-hydroxy-1,3-dihydroisobenzofuran-1-yl]butan-2-one |
| (r)-3-hydroxy-1-[(r)-4-hydroxy-1,3-dihydroisobenzofuran-1-yl] butan-2-one |
| (R)-3-hydroxy-1-[(R)-4-hydroxy-1,3-dihydroxyisobenzofuran-1-yl]butan-2-one |
![2D Structure of (R)-3-Hydroxy-1-[(R)-4-hydroxy-1,3-dihydroisobenzofuran-1-yl]butan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/r-3-hydroxy-1-r-4-hydroxy-13-dihydroisobenzofuran-1-ylbutan-2-one.jpg "2D Structure of (R)-3-Hydroxy-1-[(R)-4-hydroxy-1,3-dihydroisobenzofuran-1-yl]butan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | - | 0.7246 | 72.46% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8261 | 82.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9319 | 93.19% |
| OATP1B3 inhibitior | + | 0.9527 | 95.27% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9340 | 93.40% |
| P-glycoprotein inhibitior | - | 0.9865 | 98.65% |
| P-glycoprotein substrate | - | 0.7088 | 70.88% |
| CYP3A4 substrate | - | 0.5126 | 51.26% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | + | 0.3514 | 35.14% |
| CYP3A4 inhibition | - | 0.8883 | 88.83% |
| CYP2C9 inhibition | - | 0.7123 | 71.23% |
| CYP2C19 inhibition | - | 0.6185 | 61.85% |
| CYP2D6 inhibition | - | 0.9380 | 93.80% |
| CYP1A2 inhibition | + | 0.7659 | 76.59% |
| CYP2C8 inhibition | - | 0.7763 | 77.63% |
| CYP inhibitory promiscuity | - | 0.7226 | 72.26% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6018 | 60.18% |
| Eye corrosion | - | 0.9733 | 97.33% |
| Eye irritation | - | 0.6929 | 69.29% |
| Skin irritation | - | 0.6971 | 69.71% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6821 | 68.21% |
| Micronuclear | - | 0.6882 | 68.82% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6608 | 66.08% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7830 | 78.30% |
| Acute Oral Toxicity (c) | III | 0.6981 | 69.81% |
| Estrogen receptor binding | - | 0.7781 | 77.81% |
| Androgen receptor binding | - | 0.6663 | 66.63% |
| Thyroid receptor binding | + | 0.5184 | 51.84% |
| Glucocorticoid receptor binding | + | 0.5529 | 55.29% |
| Aromatase binding | - | 0.7681 | 76.81% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9671 | 96.71% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9298 | 92.98% |
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 | 97.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.90% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.67% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.58% | 94.45% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.88% | 89.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.75% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.33% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.11% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.00% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.90% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 83.49% | 97.50% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.32% | 83.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.12% | 99.17% |
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 | 38354363 |
| LOTUS | LTS0268172 |
| wikiData | Q27138036 |