CID 12308904
| Internal ID | f55bd8e3-a21f-4db0-9b0a-df0f1276d991 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [3-hydroxy-5-methyl-4-(2,3,4-trihydroxybutoxycarbonyl)phenyl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O10/c1-9-3-11(22)5-13(23)18(9)20(28)30-12-4-10(2)17(14(24)6-12)19(27)29-8-16(26)15(25)7-21/h3-6,15-16,21-26H,7-8H2,1-2H3 |
| InChI Key | BUBBEHCXSMCYNY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H22O10 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 0.51 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| CHEBI:144149 |
| [3-hydroxy-5-methyl-4-(2,3,4-trihydroxybutoxycarbonyl)phenyl] 2,4-dihydroxy-6-methylbenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6801 | 68.01% |
| Caco-2 | - | 0.7992 | 79.92% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7846 | 78.46% |
| OATP2B1 inhibitior | - | 0.5692 | 56.92% |
| OATP1B1 inhibitior | + | 0.9411 | 94.11% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8123 | 81.23% |
| P-glycoprotein inhibitior | - | 0.7158 | 71.58% |
| P-glycoprotein substrate | - | 0.8450 | 84.50% |
| CYP3A4 substrate | + | 0.5287 | 52.87% |
| CYP2C9 substrate | - | 0.8010 | 80.10% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | - | 0.7585 | 75.85% |
| CYP2C9 inhibition | - | 0.8395 | 83.95% |
| CYP2C19 inhibition | - | 0.8946 | 89.46% |
| CYP2D6 inhibition | - | 0.9068 | 90.68% |
| CYP1A2 inhibition | - | 0.5503 | 55.03% |
| CYP2C8 inhibition | - | 0.6933 | 69.33% |
| CYP inhibitory promiscuity | - | 0.9195 | 91.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8332 | 83.32% |
| Carcinogenicity (trinary) | Non-required | 0.7560 | 75.60% |
| Eye corrosion | - | 0.9958 | 99.58% |
| Eye irritation | - | 0.8848 | 88.48% |
| Skin irritation | - | 0.8703 | 87.03% |
| Skin corrosion | - | 0.9622 | 96.22% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7873 | 78.73% |
| Micronuclear | - | 0.5425 | 54.25% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8197 | 81.97% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6570 | 65.70% |
| Acute Oral Toxicity (c) | III | 0.7490 | 74.90% |
| Estrogen receptor binding | + | 0.8309 | 83.09% |
| Androgen receptor binding | + | 0.6531 | 65.31% |
| Thyroid receptor binding | - | 0.5328 | 53.28% |
| Glucocorticoid receptor binding | + | 0.6808 | 68.08% |
| Aromatase binding | + | 0.6216 | 62.16% |
| PPAR gamma | + | 0.5892 | 58.92% |
| Honey bee toxicity | - | 0.8348 | 83.48% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9755 | 97.55% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.03% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.69% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.22% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.46% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.94% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.27% | 90.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.08% | 96.12% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.91% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.10% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.02% | 91.07% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.84% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.45% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.51% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.40% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 81.07% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.67% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.56% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.48% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12308904 |
| LOTUS | LTS0100087 |
| wikiData | Q75053480 |