(3,4,5,6-Tetrahydroxyoxan-2-yl)methyl 4-hydroxy-2-(hydroxymethyl)benzoate
| Internal ID | 6c5df43c-c15f-4520-b9d0-c9a7249c547a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-hydroxy-2-(hydroxymethyl)benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O9/c15-4-6-3-7(16)1-2-8(6)13(20)22-5-9-10(17)11(18)12(19)14(21)23-9/h1-3,9-12,14-19,21H,4-5H2 |
| InChI Key | UNZVEWKPMFASRD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O9 |
| Molecular Weight | 330.29 g/mol |
| Exact Mass | 330.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -2.16 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7721 | 77.21% |
| Caco-2 | - | 0.8588 | 85.88% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6516 | 65.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7923 | 79.23% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9156 | 91.56% |
| P-glycoprotein inhibitior | - | 0.9330 | 93.30% |
| P-glycoprotein substrate | - | 0.9393 | 93.93% |
| CYP3A4 substrate | + | 0.5232 | 52.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | - | 0.9003 | 90.03% |
| CYP2C9 inhibition | - | 0.8789 | 87.89% |
| CYP2C19 inhibition | - | 0.9210 | 92.10% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | - | 0.9357 | 93.57% |
| CYP2C8 inhibition | - | 0.5866 | 58.66% |
| CYP inhibitory promiscuity | - | 0.7291 | 72.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7010 | 70.10% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.8511 | 85.11% |
| Skin irritation | - | 0.8304 | 83.04% |
| Skin corrosion | - | 0.9710 | 97.10% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6881 | 68.81% |
| Micronuclear | - | 0.5708 | 57.08% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.8192 | 81.92% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8330 | 83.30% |
| Acute Oral Toxicity (c) | III | 0.6114 | 61.14% |
| Estrogen receptor binding | + | 0.5902 | 59.02% |
| Androgen receptor binding | - | 0.6090 | 60.90% |
| Thyroid receptor binding | - | 0.5213 | 52.13% |
| Glucocorticoid receptor binding | - | 0.5320 | 53.20% |
| Aromatase binding | + | 0.5206 | 52.06% |
| PPAR gamma | - | 0.5416 | 54.16% |
| Honey bee toxicity | - | 0.8330 | 83.30% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6855 | 68.55% |
| Fish aquatic toxicity | - | 0.4093 | 40.93% |
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 | 98.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.16% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.36% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.64% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.42% | 91.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.75% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.87% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.68% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.51% | 95.93% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.27% | 97.36% |
| CHEMBL3194 | P02766 | Transthyretin | 81.81% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.60% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.10% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163004391 |
| LOTUS | LTS0125293 |
| wikiData | Q105276233 |