Eryciboside G
| Internal ID | 5d5aeb86-a3de-49bc-a4c5-7489e71e7080 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O14/c1-10(2)36-21-18(27)17(26)16(25)14(37-21)7-33-22-19(28)23(30,9-35-22)8-34-20(29)11-5-12(31-3)15(24)13(6-11)32-4/h5-6,10,14,16-19,21-22,24-28,30H,7-9H2,1-4H3/t14-,16-,17+,18-,19+,21-,22-,23-/m1/s1 |
| InChI Key | QFPBXNVGSCGTKA-XRHVASMWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H34O14 |
| Molecular Weight | 534.50 g/mol |
| Exact Mass | 534.19485575 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -1.74 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| CHEMBL1088453 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4866 | 48.66% |
| Caco-2 | - | 0.8462 | 84.62% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7849 | 78.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8239 | 82.39% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7731 | 77.31% |
| P-glycoprotein inhibitior | - | 0.4754 | 47.54% |
| P-glycoprotein substrate | + | 0.5347 | 53.47% |
| CYP3A4 substrate | + | 0.6480 | 64.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8545 | 85.45% |
| CYP3A4 inhibition | - | 0.8842 | 88.42% |
| CYP2C9 inhibition | - | 0.8349 | 83.49% |
| CYP2C19 inhibition | - | 0.8110 | 81.10% |
| CYP2D6 inhibition | - | 0.8943 | 89.43% |
| CYP1A2 inhibition | - | 0.8044 | 80.44% |
| CYP2C8 inhibition | + | 0.6159 | 61.59% |
| CYP inhibitory promiscuity | - | 0.8061 | 80.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5937 | 59.37% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9052 | 90.52% |
| Skin irritation | - | 0.8344 | 83.44% |
| Skin corrosion | - | 0.9501 | 95.01% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6121 | 61.21% |
| Micronuclear | - | 0.5752 | 57.52% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8282 | 82.82% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.9306 | 93.06% |
| Acute Oral Toxicity (c) | III | 0.6765 | 67.65% |
| Estrogen receptor binding | + | 0.8134 | 81.34% |
| Androgen receptor binding | - | 0.5439 | 54.39% |
| Thyroid receptor binding | + | 0.5998 | 59.98% |
| Glucocorticoid receptor binding | + | 0.6457 | 64.57% |
| Aromatase binding | + | 0.6646 | 66.46% |
| PPAR gamma | + | 0.6996 | 69.96% |
| Honey bee toxicity | - | 0.8172 | 81.72% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6539 | 65.39% |
| Fish aquatic toxicity | + | 0.7883 | 78.83% |
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 | 99.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.87% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.28% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.81% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.50% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.23% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.71% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.71% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.69% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.96% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.68% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.41% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.29% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.48% | 97.21% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.76% | 96.90% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.49% | 89.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.21% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.17% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.65% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.21% | 93.18% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.83% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.77% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.73% | 98.75% |
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