(2S,3S,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S,18S,19S)-3',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | bee0e52e-0c64-4eeb-9268-d0a2203f636f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3S,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S,18S,19S)-3',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC1)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O[C@H]8[C@H]([C@H]([C@@H]([C@H](O8)C)O)O)O)O)C)C)OC1)O |
| InChI | InChI=1S/C39H64O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(24-12-20(40)7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-33(46)34(30(43)19(4)49-36)51-35-32(45)31(44)29(42)18(3)48-35/h16-36,40-46H,7-15H2,1-6H3/t16-,17+,18-,19-,20+,21-,22+,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37-,38+,39+/m1/s1 |
| InChI Key | DRLHUZGVDNWMNU-BQRQUQMESA-N |
| Popularity | 1 reference 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 | 2.00 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S,18S,19S)-3',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4baa9b10-82b7-11ee-9858-55bcce81a2e9.jpg "2D Structure of (2S,3S,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S,18S,19S)-3',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.00% | 91.11% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 94.95% | 97.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.90% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.05% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.39% | 96.61% |
| CHEMBL204 | P00734 | Thrombin | 90.76% | 96.01% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.58% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 90.22% | 92.78% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.54% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.97% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.71% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.70% | 95.89% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.14% | 97.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.73% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.36% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.05% | 86.33% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 85.21% | 98.99% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.05% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.90% | 97.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.61% | 95.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.24% | 96.77% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.65% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.40% | 92.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.26% | 97.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.93% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.88% | 95.93% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.86% | 83.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.58% | 96.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.57% | 89.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.37% | 98.10% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.23% | 97.33% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.07% | 98.35% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.66% | 92.86% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.64% | 95.36% |
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.
| Solanum asperolanatum |
| PubChem | 44559500 |
| LOTUS | LTS0212871 |
| wikiData | Q104987462 |