(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3R,3'S,4R,5'S,6S,7S,8R,9S,12S,13S,16S,18R)-3,3'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 153d3298-df95-4d2a-a913-a12cedd02c39 |
| 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,5R,6R)-2-[(1R,2S,3R,3'S,4R,5'S,6S,7S,8R,9S,12S,13S,16S,18R)-3,3'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CC(C2(C(C3C(O2)C(C4C3(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)O |
| SMILES (Isomeric) | C[C@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([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)O |
| InChI | InChI=1S/C39H64O15/c1-16-11-24(42)39(49-15-16)17(2)25-33(54-39)29(45)26-20-6-5-18-12-19(7-9-37(18,3)21(20)8-10-38(25,26)4)50-36-34(31(47)28(44)23(14-41)52-36)53-35-32(48)30(46)27(43)22(13-40)51-35/h16-36,40-48H,5-15H2,1-4H3/t16-,17-,18+,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 | OWJBOTNJAKRILN-UVUNLVCXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H64O15 |
| Molecular Weight | 772.90 g/mol |
| Exact Mass | 772.42452133 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3R,3'S,4R,5'S,6S,7S,8R,9S,12S,13S,16S,18R)-3,3'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/8e0d3450-85cb-11ee-9df6-43413baaef28.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3R,3'S,4R,5'S,6S,7S,8R,9S,12S,13S,16S,18R)-3,3'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 | 97.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.60% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.80% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.91% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.75% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.09% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.99% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.98% | 97.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.55% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.69% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.59% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.73% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.72% | 92.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.68% | 91.24% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.41% | 96.43% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.61% | 96.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.39% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.09% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.90% | 95.58% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.60% | 86.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.44% | 97.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.41% | 97.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.28% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.17% | 89.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.14% | 97.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.33% | 97.79% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.22% | 92.32% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.77% | 96.77% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.60% | 95.36% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.55% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.19% | 94.75% |
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.
| Anemarrhena asphodeloides |
| PubChem | 162858528 |
| LOTUS | LTS0260278 |
| wikiData | Q105202039 |