16-Hydroxy-19-[5-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
| Internal ID | f43d3901-dbac-4dd8-8f08-1163d8e56d96 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 16-hydroxy-19-[5-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)O)C)OC6CC(C(C(O6)C)O)OC7C(C(C(CO7)O)O)O)C)OC1=O |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)O)C)OC6CC(C(C(O6)C)O)OC7C(C(C(CO7)O)O)O)C)OC1=O |
| InChI | InChI=1S/C33H52O11/c1-14-26-23(43-30(14)39)11-19-17-10-22(20-9-16(34)5-7-32(20,3)18(17)6-8-33(19,26)4)42-25-12-24(27(36)15(2)41-25)44-31-29(38)28(37)21(35)13-40-31/h14-29,31,34-38H,5-13H2,1-4H3 |
| InChI Key | QHCVHSWPBQWBFO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H52O11 |
| Molecular Weight | 624.80 g/mol |
| Exact Mass | 624.35096247 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 16-Hydroxy-19-[5-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/706716a0-8713-11ee-a1c7-fd5ae61eb09a.jpg "2D Structure of 16-Hydroxy-19-[5-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one")
| 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 | 98.80% | 96.01% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.49% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.14% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.98% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.10% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.44% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.34% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.23% | 96.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.14% | 92.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.62% | 97.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.59% | 92.88% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.51% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.38% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.21% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.81% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.55% | 95.56% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.63% | 92.78% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.52% | 95.58% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.94% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.91% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.17% | 93.03% |
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 torvum |
| PubChem | 162887802 |
| LOTUS | LTS0170120 |
| wikiData | Q105220854 |