Eryciboside H
| Internal ID | c5526b07-fb0a-4bc0-9339-d47d952bef68 |
| 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-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36O15/c1-37-17-9-15(10-18(38-2)20(17)30)25(35)41-12-28(36)13-42-27(24(28)34)40-11-19-21(31)22(32)23(33)26(43-19)39-8-7-14-3-5-16(29)6-4-14/h3-6,9-10,19,21-24,26-27,29-34,36H,7-8,11-13H2,1-2H3/t19-,21-,22+,23-,24+,26-,27-,28-/m1/s1 |
| InChI Key | TVAHNFDKASHXMI-XEMUPYRWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H36O15 |
| Molecular Weight | 612.60 g/mol |
| Exact Mass | 612.20542044 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -1.20 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 12 |
| CHEMBL1076762 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5717 | 57.17% |
| Caco-2 | - | 0.8783 | 87.83% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8275 | 82.75% |
| OATP2B1 inhibitior | - | 0.7261 | 72.61% |
| OATP1B1 inhibitior | + | 0.8178 | 81.78% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5080 | 50.80% |
| P-glycoprotein inhibitior | + | 0.6239 | 62.39% |
| P-glycoprotein substrate | + | 0.6287 | 62.87% |
| CYP3A4 substrate | + | 0.6888 | 68.88% |
| CYP2C9 substrate | - | 0.8084 | 80.84% |
| CYP2D6 substrate | - | 0.8330 | 83.30% |
| CYP3A4 inhibition | - | 0.9078 | 90.78% |
| CYP2C9 inhibition | - | 0.8208 | 82.08% |
| CYP2C19 inhibition | - | 0.8190 | 81.90% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.8500 | 85.00% |
| CYP2C8 inhibition | + | 0.8690 | 86.90% |
| CYP inhibitory promiscuity | - | 0.8753 | 87.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6217 | 62.17% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8972 | 89.72% |
| Skin irritation | - | 0.8283 | 82.83% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5610 | 56.10% |
| Micronuclear | - | 0.6626 | 66.26% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.8651 | 86.51% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.9328 | 93.28% |
| Acute Oral Toxicity (c) | III | 0.6321 | 63.21% |
| Estrogen receptor binding | + | 0.8030 | 80.30% |
| Androgen receptor binding | + | 0.6299 | 62.99% |
| Thyroid receptor binding | + | 0.5606 | 56.06% |
| Glucocorticoid receptor binding | + | 0.6504 | 65.04% |
| Aromatase binding | + | 0.6342 | 63.42% |
| PPAR gamma | + | 0.6635 | 66.35% |
| Honey bee toxicity | - | 0.7760 | 77.60% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6098 | 60.98% |
| Fish aquatic toxicity | + | 0.7645 | 76.45% |
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 | 98.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.90% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.71% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.84% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.91% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.58% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.53% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.99% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.40% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.40% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.94% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.27% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.06% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.80% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.71% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.59% | 96.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.56% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.87% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.50% | 96.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.54% | 85.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.19% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.63% | 97.21% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.52% | 95.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.41% | 92.50% |
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