[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate
| Internal ID | 27793911-8eae-49c6-bb53-54ee555282ef |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O16/c1-36-16-7-6-14(8-17(16)37-2)26(34)42-12-29(35)13-43-28(25(29)33)41-11-20-21(30)22(31)23(32)27(45-20)44-15-9-18(38-3)24(40-5)19(10-15)39-4/h6-10,20-23,25,27-28,30-33,35H,11-13H2,1-5H3/t20-,21-,22+,23-,25+,27-,28-,29-/m1/s1 |
| InChI Key | WYJRURXENXRHGF-RWBIHNBSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H38O16 |
| Molecular Weight | 642.60 g/mol |
| Exact Mass | 642.21598512 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.76 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/7102ffa0-8545-11ee-909e-3b2e7e878118.jpg "2D Structure of [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5754 | 57.54% |
| Caco-2 | - | 0.8691 | 86.91% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7368 | 73.68% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9243 | 92.43% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5114 | 51.14% |
| P-glycoprotein inhibitior | + | 0.6986 | 69.86% |
| P-glycoprotein substrate | - | 0.5437 | 54.37% |
| CYP3A4 substrate | + | 0.6617 | 66.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8469 | 84.69% |
| CYP3A4 inhibition | - | 0.9046 | 90.46% |
| CYP2C9 inhibition | - | 0.8787 | 87.87% |
| CYP2C19 inhibition | - | 0.8560 | 85.60% |
| CYP2D6 inhibition | - | 0.9192 | 91.92% |
| CYP1A2 inhibition | - | 0.8577 | 85.77% |
| CYP2C8 inhibition | + | 0.7964 | 79.64% |
| CYP inhibitory promiscuity | - | 0.8194 | 81.94% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6030 | 60.30% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9179 | 91.79% |
| Skin irritation | - | 0.8412 | 84.12% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6892 | 68.92% |
| Micronuclear | + | 0.5048 | 50.48% |
| Hepatotoxicity | - | 0.6884 | 68.84% |
| skin sensitisation | - | 0.8503 | 85.03% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8547 | 85.47% |
| Acute Oral Toxicity (c) | III | 0.6524 | 65.24% |
| Estrogen receptor binding | + | 0.7996 | 79.96% |
| Androgen receptor binding | - | 0.4944 | 49.44% |
| Thyroid receptor binding | + | 0.5667 | 56.67% |
| Glucocorticoid receptor binding | + | 0.7285 | 72.85% |
| Aromatase binding | + | 0.6590 | 65.90% |
| PPAR gamma | + | 0.7078 | 70.78% |
| Honey bee toxicity | - | 0.8335 | 83.35% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8397 | 83.97% |
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 | 96.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.50% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.34% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.39% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.19% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.79% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.66% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.51% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.05% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.30% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.83% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.79% | 95.89% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.97% | 92.98% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.90% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.51% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21579207 |
| LOTUS | LTS0206923 |
| wikiData | Q105322325 |