(1R,4R,5R,7R)-4-hydroxy-4,5-dimethyl-7-[(4S,5S,6S,8S,9S,10R,13S,14S,17S)-4,5,6,17-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[3.2.1]octan-3-one
| Internal ID | 2ea65682-3378-4662-84fe-c291e2bff435 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (1R,4R,5R,7R)-4-hydroxy-4,5-dimethyl-7-[(4S,5S,6S,8S,9S,10R,13S,14S,17S)-4,5,6,17-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[3.2.1]octan-3-one |
| SMILES (Canonical) | CC12CCC3C(C1CCC2(C4CC5(CC4OC(=O)C5(C)O)C)O)CC(C6(C3(C(=O)C=CC6O)C)O)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@@H]([C@]6([C@@]3(C(=O)C=C[C@@H]6O)C)O)O |
| InChI | InChI=1S/C28H40O8/c1-23-12-17(18(13-23)36-22(32)26(23,4)33)27(34)10-8-15-14-11-21(31)28(35)20(30)6-5-19(29)25(28,3)16(14)7-9-24(15,27)2/h5-6,14-18,20-21,30-31,33-35H,7-13H2,1-4H3/t14-,15-,16-,17+,18+,20-,21-,23+,24-,25-,26-,27-,28+/m0/s1 |
| InChI Key | YIUICDUSPHFGCI-XQSCXWQJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O8 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (1R,4R,5R,7R)-4-hydroxy-4,5-dimethyl-7-[(4S,5S,6S,8S,9S,10R,13S,14S,17S)-4,5,6,17-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[3.2.1]octan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/b14165d0-8818-11ee-acfc-ff021fae67ed.jpg "2D Structure of (1R,4R,5R,7R)-4-hydroxy-4,5-dimethyl-7-[(4S,5S,6S,8S,9S,10R,13S,14S,17S)-4,5,6,17-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[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 | 95.79% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.17% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.34% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.77% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.76% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.43% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.69% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.64% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.56% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.49% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.06% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.49% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.46% | 91.07% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.03% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.46% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.27% | 99.23% |
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.
| Tubocapsicum anomalum |
| PubChem | 16680450 |
| LOTUS | LTS0074681 |
| wikiData | Q105349048 |