Echoside A
| Internal ID | 3e954920-ba76-47cc-b072-8ac87b4ccbe3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | methyl (2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylate |
| SMILES (Canonical) | COC(=O)C1C(C(C(C(O1)OC2=C(C(=C(C=C2C3=CC=CC=C3)O)C4=CC=CC=C4)O)O)O)O |
| SMILES (Isomeric) | COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C(C=C2C3=CC=CC=C3)O)C4=CC=CC=C4)O)O)O)O |
| InChI | InChI=1S/C25H24O9/c1-32-24(31)23-20(29)19(28)21(30)25(34-23)33-22-15(13-8-4-2-5-9-13)12-16(26)17(18(22)27)14-10-6-3-7-11-14/h2-12,19-21,23,25-30H,1H3/t19-,20-,21+,23-,25+/m0/s1 |
| InChI Key | YCRVYSRXMZRXDW-MDYSUIJBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H24O9 |
| Molecular Weight | 468.50 g/mol |
| Exact Mass | 468.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| CHEMBL3120855 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7428 | 74.28% |
| Caco-2 | - | 0.8411 | 84.11% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7366 | 73.66% |
| OATP2B1 inhibitior | - | 0.5549 | 55.49% |
| OATP1B1 inhibitior | + | 0.8864 | 88.64% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6301 | 63.01% |
| P-glycoprotein inhibitior | - | 0.4860 | 48.60% |
| P-glycoprotein substrate | - | 0.9032 | 90.32% |
| CYP3A4 substrate | + | 0.5824 | 58.24% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.7480 | 74.80% |
| CYP2C9 inhibition | - | 0.8765 | 87.65% |
| CYP2C19 inhibition | - | 0.8186 | 81.86% |
| CYP2D6 inhibition | - | 0.9490 | 94.90% |
| CYP1A2 inhibition | - | 0.7573 | 75.73% |
| CYP2C8 inhibition | + | 0.8124 | 81.24% |
| CYP inhibitory promiscuity | + | 0.5694 | 56.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9311 | 93.11% |
| Carcinogenicity (trinary) | Non-required | 0.6554 | 65.54% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.8107 | 81.07% |
| Skin irritation | - | 0.6647 | 66.47% |
| Skin corrosion | - | 0.9110 | 91.10% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3741 | 37.41% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6572 | 65.72% |
| skin sensitisation | - | 0.9165 | 91.65% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5795 | 57.95% |
| Acute Oral Toxicity (c) | III | 0.6305 | 63.05% |
| Estrogen receptor binding | + | 0.6308 | 63.08% |
| Androgen receptor binding | + | 0.6909 | 69.09% |
| Thyroid receptor binding | + | 0.6628 | 66.28% |
| Glucocorticoid receptor binding | + | 0.5702 | 57.02% |
| Aromatase binding | - | 0.5817 | 58.17% |
| PPAR gamma | + | 0.6716 | 67.16% |
| Honey bee toxicity | - | 0.8880 | 88.80% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9032 | 90.32% |
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% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.59% | 95.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.79% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.33% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.18% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.93% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.27% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.98% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.33% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.90% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.03% | 91.49% |
| CHEMBL5028 | O14672 | ADAM10 | 80.74% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.58% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 76332530 |
| LOTUS | LTS0060819 |
| wikiData | Q105346451 |