(R)-7-Hydroxy-3-((S)-1-hydroxyethyl)-5-methoxy-3,4-dimethylisobenzofuran-1(3H)-one
| Internal ID | f67c1d7b-fcfe-488d-ae2d-210101ec71f4 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (3R)-7-hydroxy-3-[(1S)-1-hydroxyethyl]-5-methoxy-3,4-dimethyl-2-benzofuran-1-one |
| SMILES (Canonical) | CC1=C(C=C(C2=C1C(OC2=O)(C)C(C)O)O)OC |
| SMILES (Isomeric) | CC1=C(C=C(C2=C1[C@](OC2=O)(C)[C@H](C)O)O)OC |
| InChI | InChI=1S/C13H16O5/c1-6-9(17-4)5-8(15)10-11(6)13(3,7(2)14)18-12(10)16/h5,7,14-15H,1-4H3/t7-,13-/m0/s1 |
| InChI Key | YKQYIQHWWYVPHK-CPFSXVBKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H16O5 |
| Molecular Weight | 252.26 g/mol |
| Exact Mass | 252.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (R)-7-Hydroxy-3-((S)-1-hydroxyethyl)-5-methoxy-3,4-dimethylisobenzofuran-1(3H)-one |
| CHEMBL1765567 |
| Q27136244 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9759 | 97.59% |
| Caco-2 | + | 0.5329 | 53.29% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7006 | 70.06% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9034 | 90.34% |
| OATP1B3 inhibitior | + | 0.8965 | 89.65% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9206 | 92.06% |
| P-glycoprotein inhibitior | - | 0.9015 | 90.15% |
| P-glycoprotein substrate | - | 0.9030 | 90.30% |
| CYP3A4 substrate | + | 0.5444 | 54.44% |
| CYP2C9 substrate | - | 0.5773 | 57.73% |
| CYP2D6 substrate | - | 0.8283 | 82.83% |
| CYP3A4 inhibition | - | 0.7416 | 74.16% |
| CYP2C9 inhibition | - | 0.9226 | 92.26% |
| CYP2C19 inhibition | - | 0.8282 | 82.82% |
| CYP2D6 inhibition | - | 0.9175 | 91.75% |
| CYP1A2 inhibition | - | 0.6646 | 66.46% |
| CYP2C8 inhibition | - | 0.7885 | 78.85% |
| CYP inhibitory promiscuity | - | 0.7040 | 70.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4225 | 42.25% |
| Eye corrosion | - | 0.9548 | 95.48% |
| Eye irritation | + | 0.5646 | 56.46% |
| Skin irritation | - | 0.6832 | 68.32% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6677 | 66.77% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8527 | 85.27% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4925 | 49.25% |
| Acute Oral Toxicity (c) | II | 0.4386 | 43.86% |
| Estrogen receptor binding | - | 0.7226 | 72.26% |
| Androgen receptor binding | - | 0.5739 | 57.39% |
| Thyroid receptor binding | - | 0.6044 | 60.44% |
| Glucocorticoid receptor binding | - | 0.5109 | 51.09% |
| Aromatase binding | - | 0.6341 | 63.41% |
| PPAR gamma | - | 0.5456 | 54.56% |
| Honey bee toxicity | - | 0.8665 | 86.65% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8830 | 88.30% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.59% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.96% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.06% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.26% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.53% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.47% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.25% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.09% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.05% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.62% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.01% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.63% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.93% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.28% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.99% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.34% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.45% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.44% | 96.21% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.74% | 93.03% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.40% | 94.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.93% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 52937687 |
| LOTUS | LTS0036640 |
| wikiData | Q27136244 |