(3R,4S,6R)-6-[(1S)-1-hydroxy-1-[(5R,6R,8R,9S,10R,13S,14R,17S)-5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one
| Internal ID | 25377420-a03f-4495-ae4e-906fc7b063b5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (3R,4S,6R)-6-[(1S)-1-hydroxy-1-[(5R,6R,8R,9S,10R,13S,14R,17S)-5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one |
| SMILES (Canonical) | CC1CC(OC(=O)C1C)C(C)(C2(CCC3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)C)O)O)O |
| SMILES (Isomeric) | C[C@H]1C[C@@H](OC(=O)[C@@H]1C)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)C)O)O)O |
| InChI | InChI=1S/C28H42O8/c1-15-13-21(36-22(31)16(15)2)25(5,32)28(35)12-11-26(33)18-14-20(30)27(34)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h6-7,15-18,20-21,30,32-35H,8-14H2,1-5H3/t15-,16+,17-,18+,20+,21+,23-,24-,25-,26+,27-,28-/m0/s1 |
| InChI Key | ACWMDFSCLZNAMQ-IWGLUGRCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O8 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (3R,4S,6R)-6-[(1S)-1-hydroxy-1-[(5R,6R,8R,9S,10R,13S,14R,17S)-5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/e5e25ee0-86d8-11ee-884b-11026c0c4b55.jpg "2D Structure of (3R,4S,6R)-6-[(1S)-1-hydroxy-1-[(5R,6R,8R,9S,10R,13S,14R,17S)-5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.29% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.16% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.83% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.47% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.91% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.72% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.32% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.94% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.83% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.90% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.17% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.37% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.53% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.17% | 93.40% |
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.
| Physalis cinerascens |
| PubChem | 162961629 |
| LOTUS | LTS0132288 |
| wikiData | Q104909342 |