Sophodibenzoside B
| Internal ID | 28308484-e542-4031-a69c-552f9d230878 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides |
| IUPAC Name | 1-(3-hydroxy-4-methoxyphenyl)-2-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethane-1,2-dione |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C(=O)C(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C(=O)C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C26H30O15/c1-37-16-5-2-10(6-14(16)28)18(30)19(31)12-4-3-11(7-13(12)27)40-26-24(36)22(34)21(33)17(41-26)9-39-25-23(35)20(32)15(29)8-38-25/h2-7,15,17,20-29,32-36H,8-9H2,1H3/t15-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1 |
| InChI Key | UMKKAPDEEXWINW-ZHVPDQJESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H30O15 |
| Molecular Weight | 582.50 g/mol |
| Exact Mass | 582.15847025 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -2.19 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| CHEMBL3092850 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8079 | 80.79% |
| Caco-2 | - | 0.8967 | 89.67% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6428 | 64.28% |
| OATP2B1 inhibitior | - | 0.7129 | 71.29% |
| OATP1B1 inhibitior | + | 0.9241 | 92.41% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6736 | 67.36% |
| P-glycoprotein inhibitior | - | 0.5993 | 59.93% |
| P-glycoprotein substrate | - | 0.5329 | 53.29% |
| CYP3A4 substrate | + | 0.6326 | 63.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8407 | 84.07% |
| CYP3A4 inhibition | - | 0.9301 | 93.01% |
| CYP2C9 inhibition | - | 0.9227 | 92.27% |
| CYP2C19 inhibition | - | 0.9388 | 93.88% |
| CYP2D6 inhibition | - | 0.9328 | 93.28% |
| CYP1A2 inhibition | - | 0.9026 | 90.26% |
| CYP2C8 inhibition | + | 0.7174 | 71.74% |
| CYP inhibitory promiscuity | - | 0.9570 | 95.70% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7044 | 70.44% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9142 | 91.42% |
| Skin irritation | - | 0.8656 | 86.56% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6434 | 64.34% |
| Micronuclear | - | 0.5052 | 50.52% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | - | 0.9006 | 90.06% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.9036 | 90.36% |
| Acute Oral Toxicity (c) | III | 0.7702 | 77.02% |
| Estrogen receptor binding | + | 0.7198 | 71.98% |
| Androgen receptor binding | - | 0.5589 | 55.89% |
| Thyroid receptor binding | - | 0.5569 | 55.69% |
| Glucocorticoid receptor binding | - | 0.5453 | 54.53% |
| Aromatase binding | + | 0.5274 | 52.74% |
| PPAR gamma | + | 0.6761 | 67.61% |
| Honey bee toxicity | - | 0.8261 | 82.61% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7749 | 77.49% |
| Fish aquatic toxicity | + | 0.8125 | 81.25% |
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 | 98.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.62% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.89% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.97% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.83% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.97% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.94% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.56% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.20% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.45% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.71% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.29% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.02% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.07% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.70% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.64% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.45% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.41% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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