(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | f18c61cc-0f75-4166-a30c-58e4ed4a65ec |
| 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)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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]oxy-6-(hydroxymethyl)oxane-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(C(O8)CO)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]([C@H](O8)CO)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,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 | MMTWXUQMLQGAPC-XGTDSRFCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H64O13 |
| Molecular Weight | 740.90 g/mol |
| Exact Mass | 740.43469209 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9df54cb0-80c4-11ee-9437-fb4cf883d4de.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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]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 | 98.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.03% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.45% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.87% | 98.10% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.92% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.69% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.15% | 96.21% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.93% | 89.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.87% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.63% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.51% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.71% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.64% | 92.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.83% | 92.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.93% | 95.58% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.35% | 97.86% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.90% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.87% | 92.94% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.77% | 97.31% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.86% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.24% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.63% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.49% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.11% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.91% | 95.89% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.84% | 97.64% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.67% | 93.10% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.39% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.96% | 89.00% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.66% | 96.67% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.35% | 95.36% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.01% | 98.05% |
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 | 163022505 |
| LOTUS | LTS0059658 |
| wikiData | Q105168070 |