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)oxyoxane-3,4,5-triol
| Internal ID | a374a783-aa3d-429b-ba01-b72cbf098e4d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 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)oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(CO7)O)O)O)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(CO7)O)O)O)C)C)OC1 |
| InChI | InChI=1S/C32H52O8/c1-16-5-10-32(38-14-16)17(2)26-25(40-32)13-21-19-12-24(39-29-28(36)27(35)23(34)15-37-29)22-11-18(33)6-8-30(22,3)20(19)7-9-31(21,26)4/h16-29,33-36H,5-15H2,1-4H3 |
| InChI Key | LIGQJHJGPOMQOW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O8 |
| Molecular Weight | 564.70 g/mol |
| Exact Mass | 564.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of 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)oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/becceb50-8615-11ee-8fbb-975b2cf01e37.jpg "2D Structure of 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)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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 96.63% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.19% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.43% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.56% | 96.61% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 90.27% | 97.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.00% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.69% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.34% | 92.94% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.38% | 92.88% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.92% | 97.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.86% | 95.38% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.05% | 97.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.78% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.69% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.47% | 89.05% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.43% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.15% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.15% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.90% | 97.25% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.62% | 92.78% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.37% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.28% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.83% | 92.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.45% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.14% | 95.89% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.90% | 98.99% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.84% | 98.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.65% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.34% | 95.58% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.32% | 96.43% |
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 | 85343525 |
| LOTUS | LTS0220143 |
| wikiData | Q105152172 |