(3S,4E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-3-hydroxy-4-methyl-4-hexenoic acid
| Internal ID | 6d596cbf-b722-463a-bc5d-fe5f6d28ae4c |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | (E,3S)-3-hydroxy-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20O7/c1-8(12(18)6-13(19)20)4-5-10-15(21)14-11(7-24-17(14)22)9(2)16(10)23-3/h4,12,18,21H,5-7H2,1-3H3,(H,19,20)/b8-4+/t12-/m0/s1 |
| InChI Key | OGJCZLOIKMTMKF-GXWOQWCDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H20O7 |
| Molecular Weight | 336.30 g/mol |
| Exact Mass | 336.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 4'-Hydroxy Mycophenolic Acid |
| DTXSID101108096 |
| 126840-53-7 |
| BDBM50381088 |
| (3S,4E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-3-hydroxy-4-methyl-4-hexenoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | - | 0.5957 | 59.57% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6806 | 68.06% |
| OATP2B1 inhibitior | - | 0.5756 | 57.56% |
| OATP1B1 inhibitior | + | 0.9072 | 90.72% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6026 | 60.26% |
| P-glycoprotein inhibitior | - | 0.9005 | 90.05% |
| P-glycoprotein substrate | - | 0.8195 | 81.95% |
| CYP3A4 substrate | + | 0.5738 | 57.38% |
| CYP2C9 substrate | - | 0.6006 | 60.06% |
| CYP2D6 substrate | - | 0.8559 | 85.59% |
| CYP3A4 inhibition | - | 0.7039 | 70.39% |
| CYP2C9 inhibition | - | 0.7911 | 79.11% |
| CYP2C19 inhibition | - | 0.8564 | 85.64% |
| CYP2D6 inhibition | - | 0.9039 | 90.39% |
| CYP1A2 inhibition | + | 0.7210 | 72.10% |
| CYP2C8 inhibition | - | 0.6865 | 68.65% |
| CYP inhibitory promiscuity | - | 0.5896 | 58.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6880 | 68.80% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | + | 0.6381 | 63.81% |
| Skin irritation | - | 0.8277 | 82.77% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6192 | 61.92% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | - | 0.7782 | 77.82% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8794 | 87.94% |
| Acute Oral Toxicity (c) | II | 0.4766 | 47.66% |
| Estrogen receptor binding | + | 0.8777 | 87.77% |
| Androgen receptor binding | - | 0.5508 | 55.08% |
| Thyroid receptor binding | - | 0.6228 | 62.28% |
| Glucocorticoid receptor binding | + | 0.8996 | 89.96% |
| Aromatase binding | + | 0.7378 | 73.78% |
| PPAR gamma | + | 0.8639 | 86.39% |
| Honey bee toxicity | - | 0.8876 | 88.76% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9807 | 98.07% |
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 | 99.31% | 91.11% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 98.72% | 98.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.89% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.53% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.58% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.24% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.68% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.03% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.64% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.23% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.00% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.91% | 99.23% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.68% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.28% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.61% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.27% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.94% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.35% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.00% | 97.21% |
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 | 26196040 |
| LOTUS | LTS0230087 |
| wikiData | Q105191644 |