2-Hydroxy-5-[3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
| Internal ID | 41e452d4-a309-4904-b749-98aa60f0a0c2 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 2-hydroxy-5-[3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O12/c1-30-14-6-9(2-4-13(14)23)20(29)31-8-15-16(24)17(25)18(26)21(33-15)32-10-3-5-12(22)11(7-10)19(27)28/h2-7,15-18,21-26H,8H2,1H3,(H,27,28) |
| InChI Key | NVNARIIEPXGYKA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O12 |
| Molecular Weight | 466.40 g/mol |
| Exact Mass | 466.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | -0.15 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-5-[3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-5-345-trihydroxy-6-4-hydroxy-3-methoxybenzoyloxymethyloxan-2-yloxybenzoic-acid.jpg "2D Structure of 2-Hydroxy-5-[3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7774 | 77.74% |
| Caco-2 | - | 0.8387 | 83.87% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6834 | 68.34% |
| OATP2B1 inhibitior | - | 0.8473 | 84.73% |
| OATP1B1 inhibitior | + | 0.8978 | 89.78% |
| OATP1B3 inhibitior | + | 0.9068 | 90.68% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6586 | 65.86% |
| P-glycoprotein inhibitior | - | 0.5701 | 57.01% |
| P-glycoprotein substrate | - | 0.8567 | 85.67% |
| CYP3A4 substrate | + | 0.5301 | 53.01% |
| CYP2C9 substrate | - | 0.8180 | 81.80% |
| CYP2D6 substrate | - | 0.8749 | 87.49% |
| CYP3A4 inhibition | - | 0.8805 | 88.05% |
| CYP2C9 inhibition | - | 0.7954 | 79.54% |
| CYP2C19 inhibition | - | 0.8921 | 89.21% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.8625 | 86.25% |
| CYP2C8 inhibition | + | 0.7568 | 75.68% |
| CYP inhibitory promiscuity | - | 0.8359 | 83.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7284 | 72.84% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8005 | 80.05% |
| Skin irritation | - | 0.8516 | 85.16% |
| Skin corrosion | - | 0.9495 | 94.95% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6566 | 65.66% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9221 | 92.21% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9004 | 90.04% |
| Acute Oral Toxicity (c) | III | 0.8004 | 80.04% |
| Estrogen receptor binding | + | 0.7591 | 75.91% |
| Androgen receptor binding | - | 0.5585 | 55.85% |
| Thyroid receptor binding | - | 0.4880 | 48.80% |
| Glucocorticoid receptor binding | + | 0.7219 | 72.19% |
| Aromatase binding | - | 0.6118 | 61.18% |
| PPAR gamma | + | 0.5629 | 56.29% |
| Honey bee toxicity | - | 0.8758 | 87.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.8441 | 84.41% |
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 | 97.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.85% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.87% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 92.97% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.69% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.26% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.52% | 96.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.75% | 87.67% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.07% | 94.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.23% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.24% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.34% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.97% | 97.36% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.80% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162926057 |
| LOTUS | LTS0019700 |
| wikiData | Q105186324 |