14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
| Internal ID | fb6e84bb-53e0-48c4-b027-d5566c40604a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC12CCC(=O)C=C1CCC3C2CCC4(C3(CCC4C(=O)COC5C(C(C(C(O5)CO)O)O)O)O)C |
| SMILES (Isomeric) | CC12CCC(=O)C=C1CCC3C2CCC4(C3(CCC4C(=O)COC5C(C(C(C(O5)CO)O)O)O)O)C |
| InChI | InChI=1S/C27H40O9/c1-25-8-5-15(29)11-14(25)3-4-17-16(25)6-9-26(2)18(7-10-27(17,26)34)19(30)13-35-24-23(33)22(32)21(31)20(12-28)36-24/h11,16-18,20-24,28,31-34H,3-10,12-13H2,1-2H3 |
| InChI Key | FCCQEOVLAZYVQV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O9 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of 14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/76a6a060-8705-11ee-8f84-6b0011d866a6.jpg "2D Structure of 14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-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 | 98.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.24% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.27% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.72% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.00% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.73% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.45% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.97% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.88% | 96.43% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.28% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.51% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.54% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.58% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.27% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.96% | 94.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.95% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.94% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.16% | 92.62% |
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.
| Nerium oleander |
| PubChem | 162914209 |
| LOTUS | LTS0024264 |
| wikiData | Q104993079 |