(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(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]oxyoxan-3-yl]oxyoxane-3,4,5-triol
| Internal ID | cceb1072-aa55-43d9-bbc5-945989ae3a86 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(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]oxyoxan-3-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@H]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](CO8)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C38H62O12/c1-18-7-12-38(46-16-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)47-35-33(31(43)30(42)27(15-39)48-35)49-34-32(44)29(41)25(40)17-45-34/h18-35,39-44H,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-/m1/s1 |
| InChI Key | SZKBNQQHAJTPTG-UISBLGPPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H62O12 |
| Molecular Weight | 710.90 g/mol |
| Exact Mass | 710.42412741 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(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]oxyoxan-3-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d46abd60-871b-11ee-badf-c3946f36c080.jpg "2D Structure of (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(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]oxyoxan-3-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 | 98.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.89% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 96.53% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.78% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.24% | 98.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.77% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.50% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.82% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.45% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.20% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.79% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 90.37% | 96.01% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.08% | 95.58% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.14% | 97.86% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.65% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.22% | 92.94% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.11% | 89.05% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.05% | 92.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.94% | 92.86% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.29% | 96.21% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.56% | 97.50% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.88% | 97.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.46% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.27% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.03% | 86.92% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.98% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.84% | 93.10% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.37% | 97.64% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.12% | 95.36% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.06% | 91.24% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.53% | 80.33% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.23% | 98.99% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.12% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.03% | 89.00% |
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.
| Yucca gigantea |
| PubChem | 162950344 |
| LOTUS | LTS0255231 |
| wikiData | Q105264188 |