7-hydroxy-5-methoxy-4,6-dimethyl-7-O-beta-D-glucopyranosylphthalide
| Internal ID | ae6132cf-85c9-4a1f-89ea-67a45a3bafb5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 5-methoxy-4,6-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O9/c1-6-8-5-24-16(22)10(8)15(7(2)14(6)23-3)26-17-13(21)12(20)11(19)9(4-18)25-17/h9,11-13,17-21H,4-5H2,1-3H3/t9-,11-,12+,13-,17+/m1/s1 |
| InChI Key | AJQDABSZZKCINL-QSDFBURQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H22O9 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.84 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6398 | 63.98% |
| Caco-2 | - | 0.8487 | 84.87% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.5685 | 56.85% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | + | 0.9610 | 96.10% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5619 | 56.19% |
| P-glycoprotein inhibitior | - | 0.7208 | 72.08% |
| P-glycoprotein substrate | - | 0.9240 | 92.40% |
| CYP3A4 substrate | + | 0.5716 | 57.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8647 | 86.47% |
| CYP3A4 inhibition | - | 0.9502 | 95.02% |
| CYP2C9 inhibition | - | 0.9089 | 90.89% |
| CYP2C19 inhibition | - | 0.8587 | 85.87% |
| CYP2D6 inhibition | - | 0.9280 | 92.80% |
| CYP1A2 inhibition | - | 0.8829 | 88.29% |
| CYP2C8 inhibition | - | 0.8450 | 84.50% |
| CYP inhibitory promiscuity | - | 0.7051 | 70.51% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6489 | 64.89% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8674 | 86.74% |
| Skin irritation | - | 0.8240 | 82.40% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7485 | 74.85% |
| Micronuclear | - | 0.5867 | 58.67% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8721 | 87.21% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7966 | 79.66% |
| Acute Oral Toxicity (c) | III | 0.7364 | 73.64% |
| Estrogen receptor binding | + | 0.7290 | 72.90% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5717 | 57.17% |
| Glucocorticoid receptor binding | + | 0.6060 | 60.60% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7437 | 74.37% |
| Honey bee toxicity | - | 0.8778 | 87.78% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.7135 | 71.35% |
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 | 97.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.35% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.10% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.56% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.11% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.08% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.99% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.23% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.41% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.50% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.49% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.89% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 123299784 |
| LOTUS | LTS0004824 |
| wikiData | Q75069718 |