3-[(3R,5S,8S,9S,10S,12S,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-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 | a8be6b36-d0ce-43ab-b6a2-e961f38ca4ec |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives |
| IUPAC Name | 3-[(3R,5S,8S,9S,10S,12S,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-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) | CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O |
| SMILES (Isomeric) | C[C@]12CC[C@H](C[C@@H]1CC[C@H]3[C@@H]2C[C@@H]([C@]4([C@@]3(CC[C@H]4C5=CC(=O)OC5)O)C)O)O |
| InChI | InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,19-,21-,22-,23-/m0/s1 |
| InChI Key | SHIBSTMRCDJXLN-ARDCMZGWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O5 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of 3-[(3R,5S,8S,9S,10S,12S,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-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/ecf3c7c0-8757-11ee-ae36-2765954b5db4.jpg "2D Structure of 3-[(3R,5S,8S,9S,10S,12S,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-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 |
|---|---|---|---|---|---|
| CHEMBL4096 | P04637 | Cellular tumor antigen p53 |
631 nM |
Potency |
via Super-PRED
|
| CHEMBL4159 | Q99714 | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein |
15.8 nM |
Potency |
via Super-PRED
|
| CHEMBL1293235 | P02545 | Prelamin-A/C |
223.9 nM |
Potency |
via Super-PRED
|
| CHEMBL1075138 | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 |
0.1 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.08% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.07% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.59% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.04% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.63% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.38% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.97% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.98% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.73% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.21% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.91% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.51% | 86.33% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.62% | 91.38% |
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.
| Asclepias syriaca |
| PubChem | 162929159 |
| LOTUS | LTS0068101 |
| wikiData | Q105252986 |