[3,4,5-triacetyloxy-6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl 3-methylbutanoate
| Internal ID | d783c0e4-8592-4b87-a662-aa3e734ee649 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [3,4,5-triacetyloxy-6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl 3-methylbutanoate |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)COC(=O)CC(C)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)C(C)C |
| SMILES (Isomeric) | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)COC(=O)CC(C)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)C(C)C |
| InChI | InChI=1S/C46H74O10/c1-12-32(27(4)5)14-13-28(6)36-17-18-37-35-16-15-33-24-34(19-21-45(33,10)38(35)20-22-46(36,37)11)55-44-43(54-31(9)49)42(53-30(8)48)41(52-29(7)47)39(56-44)25-51-40(50)23-26(2)3/h15,26-28,32,34-39,41-44H,12-14,16-25H2,1-11H3 |
| InChI Key | ZSCXNRYYDHXMDL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H74O10 |
| Molecular Weight | 787.10 g/mol |
| Exact Mass | 786.52819855 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 10.80 |
| There are no found synonyms. |
![2D Structure of [3,4,5-triacetyloxy-6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/161613a0-85e9-11ee-beb8-aba964ecc1bb.jpg "2D Structure of [3,4,5-triacetyloxy-6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl 3-methylbutanoate")
| 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 | 98.87% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.88% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.56% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.39% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.65% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.34% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.65% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.07% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.67% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.61% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.99% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.83% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.89% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 83.80% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.86% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.05% | 96.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.73% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.50% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.03% | 94.73% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.91% | 89.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.46% | 95.71% |
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.
| Mentha spicata |
| PubChem | 73157183 |
| LOTUS | LTS0272577 |
| wikiData | Q105382448 |