Suncheonoside B
| Internal ID | 5b4a97db-a418-4175-a3f1-8a4d76eb2164 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | S-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzenecarbothioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O7S/c1-8(2)12-9(3)17(25-6)10(4)18(13(12)19(24)28-7)27-20-16(23)15(22)14(21)11(5)26-20/h8,11,14-16,20-23H,1-7H3/t11-,14-,15+,16+,20-/m0/s1 |
| InChI Key | CMVHZNYTKJFYLM-WAPRPUHNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O7S |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.17122447 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEMBL3586375 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7324 | 73.24% |
| Caco-2 | - | 0.6991 | 69.91% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6825 | 68.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8874 | 88.74% |
| OATP1B3 inhibitior | + | 0.8932 | 89.32% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5589 | 55.89% |
| P-glycoprotein inhibitior | - | 0.6581 | 65.81% |
| P-glycoprotein substrate | - | 0.8226 | 82.26% |
| CYP3A4 substrate | + | 0.5943 | 59.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8638 | 86.38% |
| CYP3A4 inhibition | - | 0.7318 | 73.18% |
| CYP2C9 inhibition | - | 0.8998 | 89.98% |
| CYP2C19 inhibition | - | 0.8218 | 82.18% |
| CYP2D6 inhibition | - | 0.8999 | 89.99% |
| CYP1A2 inhibition | - | 0.6594 | 65.94% |
| CYP2C8 inhibition | - | 0.7243 | 72.43% |
| CYP inhibitory promiscuity | - | 0.5535 | 55.35% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9211 | 92.11% |
| Carcinogenicity (trinary) | Non-required | 0.6874 | 68.74% |
| Eye corrosion | - | 0.9725 | 97.25% |
| Eye irritation | - | 0.8537 | 85.37% |
| Skin irritation | - | 0.7631 | 76.31% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.5332 | 53.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6139 | 61.39% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6447 | 64.47% |
| skin sensitisation | - | 0.8536 | 85.36% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6100 | 61.00% |
| Acute Oral Toxicity (c) | III | 0.6474 | 64.74% |
| Estrogen receptor binding | + | 0.7464 | 74.64% |
| Androgen receptor binding | - | 0.6416 | 64.16% |
| Thyroid receptor binding | + | 0.5376 | 53.76% |
| Glucocorticoid receptor binding | + | 0.5647 | 56.47% |
| Aromatase binding | - | 0.5105 | 51.05% |
| PPAR gamma | + | 0.7001 | 70.01% |
| Honey bee toxicity | - | 0.7828 | 78.28% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9456 | 94.56% |
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 | 93.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.98% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.72% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.81% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.39% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.18% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.99% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.83% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.66% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.65% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.91% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.95% | 99.17% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 81.68% | 85.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.54% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.62% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 122180310 |
| LOTUS | LTS0147814 |
| wikiData | Q77510966 |