5-Hydroxy-4-(hydroxymethyl)-7-methoxy-6-methylphthalide
| Internal ID | 6633ce51-4e65-4b27-abc5-86b2fdb5362d |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 5-hydroxy-4-(hydroxymethyl)-7-methoxy-6-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O5/c1-5-9(13)6(3-12)7-4-16-11(14)8(7)10(5)15-2/h12-13H,3-4H2,1-2H3 |
| InChI Key | JXHHNBXXNMCCNK-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C11H12O5 |
| Molecular Weight | 224.21 g/mol |
| Exact Mass | 224.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| SCHEMBL9726915 |
| CHEBI:232448 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8989 | 89.89% |
| Caco-2 | - | 0.6237 | 62.37% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7095 | 70.95% |
| OATP2B1 inhibitior | - | 0.8455 | 84.55% |
| OATP1B1 inhibitior | + | 0.8904 | 89.04% |
| OATP1B3 inhibitior | + | 0.9571 | 95.71% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9084 | 90.84% |
| P-glycoprotein inhibitior | - | 0.8967 | 89.67% |
| P-glycoprotein substrate | - | 0.9359 | 93.59% |
| CYP3A4 substrate | + | 0.5054 | 50.54% |
| CYP2C9 substrate | - | 0.5959 | 59.59% |
| CYP2D6 substrate | - | 0.8393 | 83.93% |
| CYP3A4 inhibition | - | 0.5912 | 59.12% |
| CYP2C9 inhibition | - | 0.6479 | 64.79% |
| CYP2C19 inhibition | - | 0.5796 | 57.96% |
| CYP2D6 inhibition | - | 0.9051 | 90.51% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.8933 | 89.33% |
| CYP inhibitory promiscuity | + | 0.6978 | 69.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6456 | 64.56% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | + | 0.9036 | 90.36% |
| Skin irritation | - | 0.8147 | 81.47% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6683 | 66.83% |
| Micronuclear | - | 0.5941 | 59.41% |
| Hepatotoxicity | + | 0.6149 | 61.49% |
| skin sensitisation | - | 0.7944 | 79.44% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6947 | 69.47% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7174 | 71.74% |
| Acute Oral Toxicity (c) | III | 0.5603 | 56.03% |
| Estrogen receptor binding | + | 0.5315 | 53.15% |
| Androgen receptor binding | - | 0.5971 | 59.71% |
| Thyroid receptor binding | - | 0.7495 | 74.95% |
| Glucocorticoid receptor binding | - | 0.5783 | 57.83% |
| Aromatase binding | - | 0.7078 | 70.78% |
| PPAR gamma | - | 0.6444 | 64.44% |
| Honey bee toxicity | - | 0.9563 | 95.63% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8994 | 89.94% |
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 | 96.28% | 91.11% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 94.55% | 98.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.32% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.88% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.40% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.24% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 19901299 |
| LOTUS | LTS0224474 |
| wikiData | Q105136570 |