[7-Hydroxy-10,13-dimethyl-3-oxo-17-[1-(1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
| Internal ID | 11907477-041d-438b-b888-afe2cd5f8f03 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | [7-hydroxy-10,13-dimethyl-3-oxo-17-[1-(1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)CC(C34C)OC(=O)C)O)C)C5CC6(C(OC(O5)(O6)C)(C)C)C |
| SMILES (Isomeric) | CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)CC(C34C)OC(=O)C)O)C)C5CC6(C(OC(O5)(O6)C)(C)C)C |
| InChI | InChI=1S/C32H48O7/c1-17(25-16-30(6)28(3,4)38-32(8,37-25)39-30)21-9-10-22-27-23(11-12-29(21,22)5)31(7)19(14-24(27)35)13-20(34)15-26(31)36-18(2)33/h13,17,21-27,35H,9-12,14-16H2,1-8H3 |
| InChI Key | HEBROYHHPIXDBB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O7 |
| Molecular Weight | 544.70 g/mol |
| Exact Mass | 544.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [7-Hydroxy-10,13-dimethyl-3-oxo-17-[1-(1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/47b8fff0-86f6-11ee-875a-65e5588fcf44.jpg "2D Structure of [7-Hydroxy-10,13-dimethyl-3-oxo-17-[1-(1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.95% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.80% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.92% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.29% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.83% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.82% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.05% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.83% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.36% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.26% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.66% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.29% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.26% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.61% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.18% | 82.69% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.34% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.10% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.48% | 94.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.93% | 95.89% |
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.
| Petunia integrifolia |
| PubChem | 163083299 |
| LOTUS | LTS0237604 |
| wikiData | Q105026731 |