2-Hydroxy-4-[2-hydroxy-6-pentadecyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-6-methylbenzoic acid
| Internal ID | c5aaf120-883a-4a08-aa2f-8ff7e07e4e1d |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 2-hydroxy-4-[2-hydroxy-6-pentadecyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-6-methylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H52O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-18-25(47-36-33(42)32(41)31(40)28(21-37)48-36)20-27(39)30(23)35(45)46-24-17-22(2)29(34(43)44)26(38)19-24/h17-20,28,31-33,36-42H,3-16,21H2,1-2H3,(H,43,44) |
| InChI Key | PAQGKQJWHLLQLF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H52O12 |
| Molecular Weight | 676.80 g/mol |
| Exact Mass | 676.34587709 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 20 |
| AKOS040738813 |
| T129728 |
![2D Structure of 2-Hydroxy-4-[2-hydroxy-6-pentadecyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-6-methylbenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/222c0870-87c2-11ee-8651-b37daea7c445.jpg "2D Structure of 2-Hydroxy-4-[2-hydroxy-6-pentadecyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-6-methylbenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4641 | 46.41% |
| Caco-2 | - | 0.8681 | 86.81% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8806 | 88.06% |
| OATP2B1 inhibitior | - | 0.7173 | 71.73% |
| OATP1B1 inhibitior | + | 0.9007 | 90.07% |
| OATP1B3 inhibitior | + | 0.8551 | 85.51% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7939 | 79.39% |
| P-glycoprotein inhibitior | + | 0.6705 | 67.05% |
| P-glycoprotein substrate | - | 0.7114 | 71.14% |
| CYP3A4 substrate | + | 0.6276 | 62.76% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.8822 | 88.22% |
| CYP3A4 inhibition | + | 0.5890 | 58.90% |
| CYP2C9 inhibition | - | 0.7329 | 73.29% |
| CYP2C19 inhibition | - | 0.6044 | 60.44% |
| CYP2D6 inhibition | - | 0.9037 | 90.37% |
| CYP1A2 inhibition | - | 0.5652 | 56.52% |
| CYP2C8 inhibition | + | 0.6780 | 67.80% |
| CYP inhibitory promiscuity | - | 0.8488 | 84.88% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7801 | 78.01% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9025 | 90.25% |
| Skin irritation | - | 0.8111 | 81.11% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.7415 | 74.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7815 | 78.15% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.7718 | 77.18% |
| skin sensitisation | - | 0.8715 | 87.15% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4855 | 48.55% |
| Acute Oral Toxicity (c) | III | 0.6270 | 62.70% |
| Estrogen receptor binding | + | 0.8004 | 80.04% |
| Androgen receptor binding | + | 0.5751 | 57.51% |
| Thyroid receptor binding | - | 0.6138 | 61.38% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5834 | 58.34% |
| PPAR gamma | + | 0.5346 | 53.46% |
| Honey bee toxicity | - | 0.7991 | 79.91% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5794 | 57.94% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 97.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.19% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.12% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.46% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.15% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.39% | 92.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.21% | 92.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.15% | 94.80% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.91% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.63% | 97.29% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.09% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 85.32% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.94% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.14% | 96.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.00% | 89.63% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.43% | 97.36% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.43% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.79% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.44% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.31% | 91.71% |
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| PubChem | 45782855 |
| LOTUS | LTS0169554 |
| wikiData | Q104194167 |