(1R,4R,7S)-4-hydroxy-4,5-dimethyl-7-[(5S,6S,8S,9S,10R,13S,14S,16R,17S)-5,6,16,17-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 | 727bd19d-235c-4039-9478-f1f488d762a1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (1R,4R,7S)-4-hydroxy-4,5-dimethyl-7-[(5S,6S,8S,9S,10R,13S,14S,16R,17S)-5,6,16,17-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(C1CC(C2(C4CC5(CC4OC(=O)C5(C)O)C)O)O)CC(C6(C3(C(=O)C=CC6)C)O)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@]2([C@H]4CC5(C[C@H]4OC(=O)[C@]5(C)O)C)O)O)C[C@@H]([C@]6([C@@]3(C(=O)C=CC6)C)O)O |
| InChI | InChI=1S/C28H40O8/c1-23-12-17(18(13-23)36-22(32)26(23,4)33)28(35)21(31)11-16-14-10-20(30)27(34)8-5-6-19(29)25(27,3)15(14)7-9-24(16,28)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-/m1/s1 |
| InChI Key | XBHRORXHTAXVQY-LTLYRMCWSA-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 | 1.20 |
| There are no found synonyms. |
![2D Structure of (1R,4R,7S)-4-hydroxy-4,5-dimethyl-7-[(5S,6S,8S,9S,10R,13S,14S,16R,17S)-5,6,16,17-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/2023/11/9141cdc0-867c-11ee-af43-07793b9f172b.jpg "2D Structure of (1R,4R,7S)-4-hydroxy-4,5-dimethyl-7-[(5S,6S,8S,9S,10R,13S,14S,16R,17S)-5,6,16,17-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.06% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.15% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.07% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.74% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.20% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.19% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.70% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.04% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.21% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.04% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.01% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.40% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.18% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.91% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.67% | 95.89% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.36% | 96.39% |
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 | 163188552 |
| LOTUS | LTS0042979 |
| wikiData | Q105324485 |