[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8S,9S,10R,13S,14S,16R,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl hydrogen sulfate
| Internal ID | 723621de-864b-4862-ad2b-fb389c39c896 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8S,9S,10R,13S,14S,16R,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O11S/c1-13(28)21-19(37-25-24(32)23(31)22(30)20(38-25)12-36-39(33,34)35)11-18-16-5-4-14-10-15(29)6-8-26(14,2)17(16)7-9-27(18,21)3/h4,13,15-25,28-32H,5-12H2,1-3H3,(H,33,34,35)/t13-,15-,16+,17-,18-,19+,20+,21-,22+,23-,24+,25+,26-,27-/m0/s1 |
| InChI Key | HBCQBIDUQSZBLK-LPLOGWGSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H44O11S |
| Molecular Weight | 576.70 g/mol |
| Exact Mass | 576.26043339 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8S,9S,10R,13S,14S,16R,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/0893a6d0-86d6-11ee-b08d-6d4de22614d2.jpg "2D Structure of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8S,9S,10R,13S,14S,16R,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl hydrogen sulfate")
| 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 | 98.61% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.33% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.24% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.51% | 85.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.50% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.97% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.74% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.44% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.36% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.31% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.53% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.86% | 96.43% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.84% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.62% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.92% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.01% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.98% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.41% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.79% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.37% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.04% | 95.83% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.54% | 93.04% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.73% | 94.73% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.51% | 92.78% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.39% | 82.50% |
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.
| Periploca graeca |
| PubChem | 21593967 |
| LOTUS | LTS0059496 |
| wikiData | Q105025215 |