(6R,8R,9S,10R,13S,14S,17R)-6,14,17-trihydroxy-17-[(1R)-1-[(1S,2R,4R,6S)-2-hydroxy-1,2,6-trimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,13-dimethyl-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-1-one
| Internal ID | d3540d76-6c54-40fc-933a-49029f9fa499 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (6R,8R,9S,10R,13S,14S,17R)-6,14,17-trihydroxy-17-[(1R)-1-[(1S,2R,4R,6S)-2-hydroxy-1,2,6-trimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,13-dimethyl-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O7/c1-16(21-15-24(3)26(5,36-24)27(6,32)35-21)28(33)12-13-29(34)19-14-20(30)18-8-7-9-22(31)25(18,4)17(19)10-11-23(28,29)2/h7-9,16-17,19-21,30,32-34H,10-15H2,1-6H3/t16-,17+,19-,20-,21-,23-,24+,25-,26+,27-,28-,29+/m1/s1 |
| InChI Key | RKFCLQILUORBKT-HVMJAVBMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H42O7 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (6R,8R,9S,10R,13S,14S,17R)-6,14,17-trihydroxy-17-[(1R)-1-[(1S,2R,4R,6S)-2-hydroxy-1,2,6-trimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,13-dimethyl-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/e8ee4590-8446-11ee-8124-63399d7e5cc3.jpg "2D Structure of (6R,8R,9S,10R,13S,14S,17R)-6,14,17-trihydroxy-17-[(1R)-1-[(1S,2R,4R,6S)-2-hydroxy-1,2,6-trimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,13-dimethyl-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-1-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 | 97.29% | 97.25% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.62% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.36% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.33% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.50% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.78% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.88% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.18% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.87% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.27% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.77% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.76% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.54% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.17% | 95.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.53% | 91.03% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.88% | 92.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.37% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.23% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.13% | 90.71% |
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.
| Jaborosa bergii |
| PubChem | 162878479 |
| LOTUS | LTS0093604 |
| wikiData | Q105238400 |