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-methyloxane-3,4,5-triol
| Internal ID | ef8bd9fd-503e-470d-b2c5-d7517c52d9d4 |
| 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)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)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)O)O)C)C)OC1 |
| InChI | InChI=1S/C33H54O8/c1-16-6-11-33(38-15-16)17(2)26-25(41-33)14-22-20-13-24(40-30-29(37)28(36)27(35)18(3)39-30)23-12-19(34)7-9-31(23,4)21(20)8-10-32(22,26)5/h16-30,34-37H,6-15H2,1-5H3 |
| InChI Key | UJJOTHZQHRLIPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H54O8 |
| Molecular Weight | 578.80 g/mol |
| Exact Mass | 578.38186868 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 4.10 |
| 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)oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9ac6f9c0-861d-11ee-b490-b174af3236c7.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)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 | 96.00% | 97.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.20% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.55% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 89.85% | 96.01% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.43% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.77% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.58% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.95% | 92.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.92% | 92.86% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.69% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.37% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.26% | 92.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.16% | 95.89% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.97% | 97.86% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.69% | 95.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.58% | 89.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.09% | 98.10% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.01% | 96.95% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.84% | 98.99% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.52% | 96.77% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.41% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.83% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.33% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.75% | 94.45% |
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 | 72808810 |
| LOTUS | LTS0231740 |
| wikiData | Q105273985 |