Eryciboside C
| Internal ID | e9b83cdd-206f-4ac8-b80b-9e4e76a4ab30 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C(=O)OCC2(COC(C2O)OC3C(C(C(OC3OC4=C(C=C5C=CC(=O)OC5=C4)OC)CO)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(C=C5C=CC(=O)OC5=C4)OC)CO)O)O)O |
| InChI | InChI=1S/C30H34O17/c1-39-16-6-13-4-5-21(32)44-15(13)9-17(16)45-28-25(24(35)23(34)20(10-31)46-28)47-29-26(36)30(38,12-43-29)11-42-27(37)14-7-18(40-2)22(33)19(8-14)41-3/h4-9,20,23-26,28-29,31,33-36,38H,10-12H2,1-3H3/t20-,23-,24+,25-,26+,28-,29+,30-/m1/s1 |
| InChI Key | SJFPZAMLQNYRCM-GNUADJPRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H34O17 |
| Molecular Weight | 666.60 g/mol |
| Exact Mass | 666.17959961 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.97 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| CHEMBL1076759 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4712 | 47.12% |
| Caco-2 | - | 0.8764 | 87.64% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4893 | 48.93% |
| OATP2B1 inhibitior | - | 0.7204 | 72.04% |
| OATP1B1 inhibitior | + | 0.8134 | 81.34% |
| OATP1B3 inhibitior | + | 0.9606 | 96.06% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6242 | 62.42% |
| P-glycoprotein inhibitior | + | 0.6973 | 69.73% |
| P-glycoprotein substrate | + | 0.6081 | 60.81% |
| CYP3A4 substrate | + | 0.6717 | 67.17% |
| CYP2C9 substrate | - | 0.8200 | 82.00% |
| CYP2D6 substrate | - | 0.8555 | 85.55% |
| CYP3A4 inhibition | - | 0.9073 | 90.73% |
| CYP2C9 inhibition | - | 0.9179 | 91.79% |
| CYP2C19 inhibition | - | 0.9099 | 90.99% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.8778 | 87.78% |
| CYP2C8 inhibition | + | 0.6947 | 69.47% |
| CYP inhibitory promiscuity | - | 0.8797 | 87.97% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5603 | 56.03% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9179 | 91.79% |
| Skin irritation | - | 0.8254 | 82.54% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3793 | 37.93% |
| Micronuclear | + | 0.5833 | 58.33% |
| Hepatotoxicity | - | 0.6014 | 60.14% |
| skin sensitisation | - | 0.8620 | 86.20% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.9286 | 92.86% |
| Acute Oral Toxicity (c) | III | 0.6510 | 65.10% |
| Estrogen receptor binding | + | 0.8375 | 83.75% |
| Androgen receptor binding | + | 0.6491 | 64.91% |
| Thyroid receptor binding | + | 0.5323 | 53.23% |
| Glucocorticoid receptor binding | + | 0.7660 | 76.60% |
| Aromatase binding | + | 0.6781 | 67.81% |
| PPAR gamma | + | 0.7340 | 73.40% |
| Honey bee toxicity | - | 0.7972 | 79.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7404 | 74.04% |
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 | 99.09% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.85% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.01% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.71% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.05% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.18% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.02% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.82% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.77% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.66% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.36% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.30% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.57% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.24% | 94.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.71% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.49% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.72% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.43% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.32% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.33% | 92.50% |
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