7,9,13-Trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,19-dione
| Internal ID | b3299765-f3f8-4a3d-91c3-0aae0f3a0ca6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 7,9,13-trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,19-dione |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC1=O |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC1=O |
| InChI | InChI=1S/C28H42O9/c1-12-21-19(36-25(12)34)10-16-14-9-18(30)17-8-13(4-6-27(17,2)15(14)5-7-28(16,21)3)35-26-24(33)23(32)22(31)20(11-29)37-26/h12-17,19-24,26,29,31-33H,4-11H2,1-3H3 |
| InChI Key | ONBRIFZMYQBQEW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O9 |
| Molecular Weight | 522.60 g/mol |
| Exact Mass | 522.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 7,9,13-Trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,19-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d7a70240-8551-11ee-abf3-5d48f368cb25.jpg "2D Structure of 7,9,13-Trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,19-dione")
| 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 | 97.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.21% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.48% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.50% | 97.25% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.64% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.98% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.88% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.31% | 92.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.95% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.03% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.93% | 93.04% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.35% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.34% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 85.07% | 96.01% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.02% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.50% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.49% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.26% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.07% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.35% | 95.89% |
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.
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| There are no matching plants. |
| PubChem | 162892580 |
| LOTUS | LTS0081443 |
| wikiData | Q105194586 |