[(2S,3S,5R,9R,10R,13R,14S,17S)-17-acetyl-2-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Internal ID | c4d7edf4-0666-49ea-b096-5577d9009520 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
IUPAC Name | [(2S,3S,5R,9R,10R,13R,14S,17S)-17-acetyl-2-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
SMILES (Canonical) | CC(=O)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)OC(=O)C)OC(=O)C)C)C)O |
SMILES (Isomeric) | CC(=O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@H](C4)OC(=O)C)OC(=O)C)C)C)O |
InChI | InChI=1S/C25H34O7/c1-13(26)16-7-9-25(30)18-10-20(29)19-11-21(31-14(2)27)22(32-15(3)28)12-23(19,4)17(18)6-8-24(16,25)5/h10,16-17,19,21-22,30H,6-9,11-12H2,1-5H3/t16-,17+,19+,21+,22+,23-,24-,25-/m1/s1 |
InChI Key | PPQOLCWGCYDGMD-OZJJEIIJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H34O7 |
Molecular Weight | 446.50 g/mol |
Exact Mass | 446.23045342 g/mol |
Topological Polar Surface Area (TPSA) | 107.00 Ų |
XlogP | 1.40 |
There are no found synonyms. |
![2D Structure of [(2S,3S,5R,9R,10R,13R,14S,17S)-17-acetyl-2-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 2D Structure of [(2S,3S,5R,9R,10R,13R,14S,17S)-17-acetyl-2-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a1529d70-816d-11ee-bb91-d53352c9f781.jpg)
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 | 97.48% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.85% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.70% | 94.45% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.70% | 82.69% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.48% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.01% | 97.25% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.77% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.63% | 100.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.24% | 90.17% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.03% | 94.23% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.37% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 84.75% | 98.95% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.19% | 97.28% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.74% | 91.19% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.61% | 99.23% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.30% | 91.07% |
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.
Cyathula capitata |
PubChem | 162899740 |
LOTUS | LTS0181630 |
wikiData | Q105213001 |