3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
| Internal ID | 1250cb5a-b0bc-4df3-90e1-4760f162a700 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
| IUPAC Name | 3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)C)C)C)OC)O |
| SMILES (Isomeric) | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)C)C)C)OC)O |
| InChI | InChI=1S/C31H48O6/c1-18-28(33)25(34-5)16-27(36-18)37-21-8-11-29(2)20(15-21)6-7-24-23(29)10-13-30(3)22(9-12-31(24,30)4)19-14-26(32)35-17-19/h14,18,20-25,27-28,33H,6-13,15-17H2,1-5H3 |
| InChI Key | PNVVYCWTIQUTQN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O6 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of 3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/685b99c0-853e-11ee-91e3-e5dfb780529b.jpg "2D Structure of 3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-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 | 97.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.71% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.11% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.76% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.00% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.45% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.18% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.17% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.75% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.15% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.51% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.28% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.97% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.67% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.57% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.81% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.48% | 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.
To see more specific details click the taxa you are interested in.
| Periploca sepium |
| PubChem | 162983161 |
| LOTUS | LTS0101418 |
| wikiData | Q105212232 |