[(1R,2R,5S,6S,9R,11S,14R,15S,18R,19R,20R)-20-(2-ethyl-3-methylbutyl)-6-methyl-23-oxo-21,22-dioxahexacyclo[17.2.2.02,15.02,18.05,14.06,11]tricosan-9-yl] acetate
| Internal ID | f026e735-7aef-48cf-85e3-e28b314b506c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [(1R,2R,5S,6S,9R,11S,14R,15S,18R,19R,20R)-20-(2-ethyl-3-methylbutyl)-6-methyl-23-oxo-21,22-dioxahexacyclo[17.2.2.02,15.02,18.05,14.06,11]tricosan-9-yl] acetate |
| SMILES (Canonical) | CCC(CC1C2C3CCC4C3(CCC5C4CCC6C5(CCC(C6)OC(=O)C)C)C(O1)OC2=O)C(C)C |
| SMILES (Isomeric) | CCC(C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@H](C6)OC(=O)C)C)[C@H](O1)OC2=O)C(C)C |
| InChI | InChI=1S/C31H48O5/c1-6-19(17(2)3)15-26-27-25-10-9-24-22-8-7-20-16-21(34-18(4)32)11-13-30(20,5)23(22)12-14-31(24,25)29(35-26)36-28(27)33/h17,19-27,29H,6-16H2,1-5H3/t19?,20-,21+,22+,23-,24-,25+,26+,27+,29+,30-,31+/m0/s1 |
| InChI Key | BXTFLLHVJAONOL-KXCYLCNDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H48O5 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 8.00 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,5S,6S,9R,11S,14R,15S,18R,19R,20R)-20-(2-ethyl-3-methylbutyl)-6-methyl-23-oxo-21,22-dioxahexacyclo[17.2.2.02,15.02,18.05,14.06,11]tricosan-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/60dcd0e0-857d-11ee-bec4-7b9b730c793f.jpg "2D Structure of [(1R,2R,5S,6S,9R,11S,14R,15S,18R,19R,20R)-20-(2-ethyl-3-methylbutyl)-6-methyl-23-oxo-21,22-dioxahexacyclo[17.2.2.02,15.02,18.05,14.06,11]tricosan-9-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.73% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.78% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.13% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.06% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.24% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.78% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.30% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.10% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.88% | 98.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.88% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.08% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.93% | 89.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.93% | 94.66% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.88% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.32% | 97.14% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.13% | 98.10% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.96% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.02% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.80% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.33% | 97.50% |
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.
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| There are no matching plants. |
| PubChem | 139586681 |
| LOTUS | LTS0201635 |
| wikiData | Q77512076 |