17-Acetyl-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
| Internal ID | c9cab9e3-3118-4d5e-9d32-61c8ec6ce90e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 17-acetyl-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one |
| SMILES (Canonical) | CC(=O)C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)C)O |
| SMILES (Isomeric) | CC(=O)C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)C)O |
| InChI | InChI=1S/C30H46O10/c1-13(32)21-17(34)10-28(4)19-8-7-14-15(30(19,6)20(35)11-29(21,28)5)9-16(33)25(27(14,2)3)40-26-24(38)23(37)22(36)18(12-31)39-26/h7,15-19,21-26,31,33-34,36-38H,8-12H2,1-6H3 |
| InChI Key | KNYPXYHITWSAJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O10 |
| Molecular Weight | 566.70 g/mol |
| Exact Mass | 566.30909766 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of 17-Acetyl-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/00d4d490-85b9-11ee-8a04-d31d00dcf930.jpg "2D Structure of 17-Acetyl-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.03% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.70% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.28% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.27% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.87% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.13% | 96.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.37% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.75% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.36% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.13% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.41% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.68% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.67% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.67% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.26% | 99.23% |
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.
| Hemsleya panacis-scandens |
| PubChem | 85253495 |
| LOTUS | LTS0101668 |
| wikiData | Q105143682 |