[(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] formate
| Internal ID | 4602ccff-7f76-4bf7-85f4-b78724c51061 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | [(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] formate |
| SMILES (Canonical) | CC(CCC=C(C)OC=O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C |
| SMILES (Isomeric) | C[C@@H](CC/C=C(/C)\OC=O)[C@@H]1CC[C@@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| InChI | InChI=1S/C30H46O3/c1-20(9-8-10-21(2)33-19-31)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h10-11,19-20,22-23,25H,8-9,12-18H2,1-7H3/b21-10-/t20-,22-,23-,25-,28+,29-,30-/m0/s1 |
| InChI Key | XXBQFIJFFSTMNY-LCSAAPKOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
![2D Structure of [(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] formate](https://plantaedb.com/storage/docs/compounds/2023/11/0c119850-8335-11ee-b1c8-072be07e69f9.jpg "2D Structure of [(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] formate")
| 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 | 96.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.49% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.33% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.76% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.40% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.74% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.33% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.03% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.76% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.33% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.33% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.30% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.88% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.20% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.09% | 90.08% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.53% | 98.33% |
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.
| Schinus terebinthifolia |
| PubChem | 163188487 |
| LOTUS | LTS0078994 |
| wikiData | Q105110055 |