2-[3,5-Dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 862b3dea-b60c-4903-95ee-c01c840f27ca |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[3,5-dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(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 |
| SMILES (Isomeric) | CC1CCC2(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 |
| InChI | InChI=1S/C39H64O12/c1-17-7-12-39(46-16-17)18(2)28-27(51-39)15-24-22-14-26(25-13-21(40)8-10-37(25,5)23(22)9-11-38(24,28)6)49-36-33(45)34(30(42)20(4)48-36)50-35-32(44)31(43)29(41)19(3)47-35/h17-36,40-45H,7-16H2,1-6H3 |
| InChI Key | XASDQEOMZDFLDT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H64O12 |
| Molecular Weight | 724.90 g/mol |
| Exact Mass | 724.43977747 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of 2-[3,5-Dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b5967760-860f-11ee-aee7-4bf753adcd70.jpg "2D Structure of 2-[3,5-Dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-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 |
|---|---|---|---|---|
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 96.41% | 97.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.31% | 91.11% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 91.15% | 92.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.43% | 100.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.66% | 97.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.53% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.81% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.78% | 92.94% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.49% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.28% | 94.45% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 87.15% | 98.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.65% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.39% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.37% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 85.80% | 96.01% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.48% | 92.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.29% | 95.38% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.26% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.00% | 90.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.96% | 98.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.74% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.20% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.15% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.03% | 96.77% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.88% | 89.05% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.50% | 92.88% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.49% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.87% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.64% | 93.04% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.48% | 97.28% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.75% | 97.93% |
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 |
| Solanum chrysotrichum |
| PubChem | 75069484 |
| LOTUS | LTS0056108 |
| wikiData | Q105324093 |