Disporoside A
| Internal ID | 1c12f8b6-0fba-41a3-b719-df8b534568e1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H74O18/c1-19-7-12-45(57-17-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)58-42-39(62-41-38(55)35(52)32(49)28(16-47)60-41)36(53)33(50)29(61-42)18-56-40-37(54)34(51)31(48)27(15-46)59-40/h19-42,46-55H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1 |
| InChI Key | UTXFFSIHMAHBLN-YGNOLRTQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C45H74O18 |
| Molecular Weight | 903.10 g/mol |
| Exact Mass | 902.48751551 g/mol |
| Topological Polar Surface Area (TPSA) | 276.00 Ų |
| XlogP | 1.20 |
| (2R,3R,4S,5S,6R)-2-(((2R,3S,4S,5R,6R)-3,4-dihydroxy-6-((1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)oxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| RefChem:135116 |
| 770721-94-3 |
| CHEMBL505982 |
| SCHEMBL31345829 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.03% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.17% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.63% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.52% | 98.10% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.03% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.69% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.12% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.95% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.69% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.21% | 95.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.48% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.13% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.80% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.17% | 92.86% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.29% | 97.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.75% | 96.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.20% | 95.58% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.04% | 92.94% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.76% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.64% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.70% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.60% | 96.77% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.33% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.16% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.00% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.91% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.96% | 89.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.67% | 92.32% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.62% | 86.92% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.44% | 93.10% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.89% | 93.04% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.85% | 97.31% |
| CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 80.69% | 97.25% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.17% | 97.64% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.00% | 96.38% |
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.
To see more specific details click the taxa you are interested in.
| Disporopsis pernyi |
| Smilax aristolochiifolia |
| PubChem | 11600450 |
| LOTUS | LTS0073495 |
| wikiData | Q105279156 |