Spongipregnoloside B
| Internal ID | fe39ade8-8e75-4e70-8614-c884f1d7ed67 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H52O11/c1-15(35)20-7-8-21-19-6-5-17-13-18(9-11-32(17,3)22(19)10-12-33(20,21)4)42-31-28(40)26(38)29(23(14-34)43-31)44-30-27(39)25(37)24(36)16(2)41-30/h5,16,18-31,34,36-40H,6-14H2,1-4H3/t16?,18-,19-,20+,21-,22-,23?,24-,25?,26+,27+,28?,29+,30-,31+,32-,33+/m0/s1 |
| InChI Key | JQFWUNNBRBJPRS-WYSHLAQCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H52O11 |
| Molecular Weight | 624.80 g/mol |
| Exact Mass | 624.35096247 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 1.00 |
| 3-O-(Rhaa1-4Glcb)-3beta-hydroxy-pregna-5,16-dien-20-one |
| 3beta-(alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyloxy)-pregna-5,16-dien-20-one |
| 3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl)-3beta-hydroxy-pregna-5,16-dien-20-one |
| CHEBI:185763 |
| LMST02030218 |
| 1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| 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 | 98.52% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.28% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.05% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.91% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.71% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.45% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.67% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.96% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.28% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.08% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.00% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.08% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.08% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.93% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.92% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.28% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.11% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.84% | 94.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.32% | 95.50% |
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.
| Dioscorea spongiosa |
| PubChem | 52931511 |
| LOTUS | LTS0075238 |
| wikiData | Q105133469 |