[(1S,2S,3R,5S,10S,13R,14R,17S)-1,3-dihydroxy-17-[(1S)-1-hydroxyethyl]-4,4,10,13,14-pentamethyl-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-methylbutanoate
| Internal ID | 5288174b-b553-4e9b-8d1e-82be6754dec7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(1S,2S,3R,5S,10S,13R,14R,17S)-1,3-dihydroxy-17-[(1S)-1-hydroxyethyl]-4,4,10,13,14-pentamethyl-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC1C(C(C2CCC3=C(C2(C1O)C)CCC4(C3(C(=O)CC4C(C)O)C)C)(C)C)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC(=O)[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3([C@@H]([C@H]([C@@H](C4(C)C)O)OC(=O)CC(C)C)O)C)C)C)O |
| InChI | InChI=1S/C29H46O6/c1-15(2)13-22(32)35-23-24(33)26(4,5)20-10-9-18-17(28(20,7)25(23)34)11-12-27(6)19(16(3)30)14-21(31)29(18,27)8/h15-16,19-20,23-25,30,33-34H,9-14H2,1-8H3/t16-,19+,20-,23-,24-,25+,27+,28+,29+/m0/s1 |
| InChI Key | UUZGDUUMSXNTFL-BPMLTZCDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O6 |
| Molecular Weight | 490.70 g/mol |
| Exact Mass | 490.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,5S,10S,13R,14R,17S)-1,3-dihydroxy-17-[(1S)-1-hydroxyethyl]-4,4,10,13,14-pentamethyl-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/bb8a1150-83dc-11ee-919d-9b3e75060a63.jpg "2D Structure of [(1S,2S,3R,5S,10S,13R,14R,17S)-1,3-dihydroxy-17-[(1S)-1-hydroxyethyl]-4,4,10,13,14-pentamethyl-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.59% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.08% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.72% | 97.79% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.10% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.91% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.87% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.68% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.27% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.91% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.50% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.19% | 91.49% |
| CHEMBL5028 | O14672 | ADAM10 | 82.89% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.22% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.06% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.55% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.43% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.17% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.16% | 96.47% |
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.
| Annona squamosa |
| PubChem | 52939225 |
| LOTUS | LTS0092100 |
| wikiData | Q105279683 |