(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13S,16S,18R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 8b162d2d-552f-4fe2-a1b7-1480a0cc36db |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13S,16S,18R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O)C)OC1 |
| SMILES (Isomeric) | C[C@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O)C)OC1 |
| InChI | InChI=1S/C39H64O14/c1-18-7-12-38(48-17-18)19(2)39(47)27(53-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,39)4)49-35-33(31(45)29(43)26(16-41)51-35)52-34-32(46)30(44)28(42)25(15-40)50-34/h18-35,40-47H,5-17H2,1-4H3/t18-,19+,20+,21-,22+,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+/m0/s1 |
| InChI Key | FMWZYCJVASHAKM-XWALDDNQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H64O14 |
| Molecular Weight | 756.90 g/mol |
| Exact Mass | 756.42960671 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13S,16S,18R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/92ca6680-8634-11ee-80ab-4377481ebd49.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13S,16S,18R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 | 97.38% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.08% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.72% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.49% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.58% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.57% | 96.21% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.44% | 98.10% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.90% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.03% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.84% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.26% | 95.50% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 89.99% | 97.31% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.42% | 97.53% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.00% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.82% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.55% | 95.58% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.34% | 97.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.16% | 89.05% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.20% | 92.98% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.84% | 97.86% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.61% | 97.28% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.54% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.25% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.23% | 94.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.69% | 92.86% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.00% | 95.36% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.93% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.21% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.17% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.16% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.12% | 91.49% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.72% | 86.92% |
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.
| Asparagus officinalis |
| PubChem | 11204972 |
| LOTUS | LTS0125977 |
| wikiData | Q104998119 |