Echoside D
| Internal ID | 082a86d7-7b65-4728-93fd-8405dd3b747f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-hydroxy-4,7-diphenyl-1,3-benzothiazol-5-yl)oxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H21NO8S/c27-17-15(13-9-5-2-6-10-13)23-16(26-11-35-23)14(12-7-3-1-4-8-12)21(17)33-25-20(30)18(28)19(29)22(34-25)24(31)32/h1-11,18-20,22,25,27-30H,(H,31,32)/t18-,19-,20+,22-,25+/m0/s1 |
| InChI Key | XQEMVDKXSBBLLC-QDSRYJPQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H21NO8S |
| Molecular Weight | 495.50 g/mol |
| Exact Mass | 495.09878780 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| CHEMBL3120852 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8703 | 87.03% |
| Caco-2 | - | 0.9299 | 92.99% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5455 | 54.55% |
| OATP2B1 inhibitior | + | 0.5829 | 58.29% |
| OATP1B1 inhibitior | + | 0.8998 | 89.98% |
| OATP1B3 inhibitior | + | 0.8793 | 87.93% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.5689 | 56.89% |
| P-glycoprotein substrate | - | 0.9407 | 94.07% |
| CYP3A4 substrate | + | 0.5804 | 58.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | - | 0.5376 | 53.76% |
| CYP2C9 inhibition | - | 0.5831 | 58.31% |
| CYP2C19 inhibition | + | 0.7969 | 79.69% |
| CYP2D6 inhibition | - | 0.7835 | 78.35% |
| CYP1A2 inhibition | + | 0.8281 | 82.81% |
| CYP2C8 inhibition | + | 0.8708 | 87.08% |
| CYP inhibitory promiscuity | + | 0.6399 | 63.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5652 | 56.52% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8569 | 85.69% |
| Skin irritation | - | 0.7821 | 78.21% |
| Skin corrosion | - | 0.9495 | 94.95% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4027 | 40.27% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5572 | 55.72% |
| skin sensitisation | - | 0.8082 | 80.82% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6722 | 67.22% |
| Acute Oral Toxicity (c) | III | 0.4508 | 45.08% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6470 | 64.70% |
| Thyroid receptor binding | + | 0.6278 | 62.78% |
| Glucocorticoid receptor binding | - | 0.4654 | 46.54% |
| Aromatase binding | + | 0.5678 | 56.78% |
| PPAR gamma | + | 0.6335 | 63.35% |
| Honey bee toxicity | - | 0.8292 | 82.92% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9083 | 90.83% |
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 | 97.05% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 95.23% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.26% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.86% | 99.23% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.17% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.51% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.48% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.38% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.56% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.34% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.21% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.68% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.46% | 91.49% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.96% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.18% | 94.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.26% | 94.23% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 83.23% | 96.47% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.44% | 83.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.42% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.73% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76310781 |
| LOTUS | LTS0258876 |
| wikiData | Q77574065 |