(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-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]oxyoxane-3,4,5-triol
| Internal ID | 72752d3d-b81c-4003-9738-23b7b1e91a65 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-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]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18+,19-,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1 |
| InChI Key | ZNEIIZNXGCIAAL-XLXCCZENSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H54O8 |
| Molecular Weight | 578.80 g/mol |
| Exact Mass | 578.38186868 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-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]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/fd503ac0-8577-11ee-9f7d-2550cb331efc.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-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]oxyoxane-3,4,5-triol")
| 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 | 98.12% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.30% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.71% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.16% | 98.10% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.10% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.69% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.47% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.41% | 97.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.25% | 96.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.31% | 92.86% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.51% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.07% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.70% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.50% | 92.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.36% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.94% | 96.95% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.57% | 97.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.87% | 95.89% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.86% | 97.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.56% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.44% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.37% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.58% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.43% | 95.36% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.39% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.12% | 96.77% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.93% | 96.67% |
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.
| Smilax aristolochiifolia |
| PubChem | 162954253 |
| LOTUS | LTS0063003 |
| wikiData | Q105380002 |