3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
| Internal ID | 0f104435-6b83-4c56-8667-48e08eff8874 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C(=O)O)OC)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)C(=O)O)OC)O)O)O)O |
| InChI | InChI=1S/C22H24O12/c1-30-14-8-11(3-5-12(14)23)21(29)32-9-16-17(24)18(25)19(26)22(34-16)33-13-6-4-10(20(27)28)7-15(13)31-2/h3-8,16-19,22-26H,9H2,1-2H3,(H,27,28)/t16-,17-,18+,19-,22-/m1/s1 |
| InChI Key | QXFQCTACIOOYSK-NFSXTHTRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O12 |
| Molecular Weight | 480.40 g/mol |
| Exact Mass | 480.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.15 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/18622700-860c-11ee-9bea-e9852f6d0b0b.jpg "2D Structure of 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7785 | 77.85% |
| Caco-2 | - | 0.7886 | 78.86% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6866 | 68.66% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.8817 | 88.17% |
| OATP1B3 inhibitior | + | 0.8939 | 89.39% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5736 | 57.36% |
| P-glycoprotein inhibitior | - | 0.4323 | 43.23% |
| P-glycoprotein substrate | - | 0.8591 | 85.91% |
| CYP3A4 substrate | + | 0.5260 | 52.60% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | - | 0.8281 | 82.81% |
| CYP2C9 inhibition | - | 0.7857 | 78.57% |
| CYP2C19 inhibition | - | 0.8708 | 87.08% |
| CYP2D6 inhibition | - | 0.9050 | 90.50% |
| CYP1A2 inhibition | - | 0.8331 | 83.31% |
| CYP2C8 inhibition | + | 0.7503 | 75.03% |
| CYP inhibitory promiscuity | - | 0.8240 | 82.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7651 | 76.51% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8824 | 88.24% |
| Skin irritation | - | 0.8685 | 86.85% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.7423 | 74.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6466 | 64.66% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9233 | 92.33% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8870 | 88.70% |
| Acute Oral Toxicity (c) | III | 0.7834 | 78.34% |
| Estrogen receptor binding | + | 0.7498 | 74.98% |
| Androgen receptor binding | - | 0.5441 | 54.41% |
| Thyroid receptor binding | + | 0.5265 | 52.65% |
| Glucocorticoid receptor binding | + | 0.7894 | 78.94% |
| Aromatase binding | - | 0.5700 | 57.00% |
| PPAR gamma | + | 0.5744 | 57.44% |
| Honey bee toxicity | - | 0.9134 | 91.34% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.8727 | 87.27% |
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 | 96.01% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 95.98% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.36% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.92% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.15% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.04% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.66% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.84% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.43% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.70% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.49% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.02% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.69% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.65% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.64% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.63% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162935104 |
| LOTUS | LTS0030950 |
| wikiData | Q105229583 |