(1R,4R,5R,7R)-4-hydroxy-4,5-dimethyl-7-[(2R,5R,8S,9S,10R,13S,14S,17R)-2,5,17-trihydroxy-10,13-dimethyl-1-oxo-2,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[3.2.1]octan-3-one
| Internal ID | 31e9f249-7677-46cc-9088-6c57c2549799 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (1R,4R,5R,7R)-4-hydroxy-4,5-dimethyl-7-[(2R,5R,8S,9S,10R,13S,14S,17R)-2,5,17-trihydroxy-10,13-dimethyl-1-oxo-2,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[3.2.1]octan-3-one |
| SMILES (Canonical) | CC12CCC3C(C1CCC2(C4CC5(CC4OC(=O)C5(C)O)C)O)C=CC6(C3(C(=O)C(C=C6)O)C)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2([C@@H]4C[C@@]5(C[C@H]4OC(=O)[C@]5(C)O)C)O)C=C[C@@]6([C@@]3(C(=O)[C@@H](C=C6)O)C)O |
| InChI | InChI=1S/C28H38O7/c1-23-13-18(20(14-23)35-22(31)26(23,4)32)28(34)12-7-16-15-5-10-27(33)11-8-19(29)21(30)25(27,3)17(15)6-9-24(16,28)2/h5,8,10-11,15-20,29,32-34H,6-7,9,12-14H2,1-4H3/t15-,16-,17-,18+,19+,20+,23+,24-,25-,26-,27+,28+/m0/s1 |
| InChI Key | HLGBVMDJNZGRMZ-FLJSVRDRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (1R,4R,5R,7R)-4-hydroxy-4,5-dimethyl-7-[(2R,5R,8S,9S,10R,13S,14S,17R)-2,5,17-trihydroxy-10,13-dimethyl-1-oxo-2,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[3.2.1]octan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/f33dea10-859a-11ee-8e9e-9f2579b09c5b.jpg "2D Structure of (1R,4R,5R,7R)-4-hydroxy-4,5-dimethyl-7-[(2R,5R,8S,9S,10R,13S,14S,17R)-2,5,17-trihydroxy-10,13-dimethyl-1-oxo-2,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[3.2.1]octan-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.80% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.09% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.73% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.62% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.43% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.85% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.42% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.87% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.19% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.09% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.33% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.09% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.95% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.84% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.54% | 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.
| Saracha nigribaccata |
| PubChem | 162996962 |
| LOTUS | LTS0144481 |
| wikiData | Q105030136 |