(5S,6R,8xi,9beta)-25-Hydroxy-10,14-dimethyl-1,7,23-trioxo-5,6-epoxy-4,9-cyclo-9,10-secocholestane-9-carbaldehyde
| Internal ID | b3ac3fda-5f61-4fde-ace4-de43d0e7dc94 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > 14-alpha-methylsteroids |
| IUPAC Name | (1R,7S,9R,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-6,6,12,16-tetramethyl-5,10-dioxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-1-carbaldehyde |
| SMILES (Canonical) | CC(CC(=O)CC(C)(C)O)C1CCC2(C1(CCC3(C2C(=O)C4C5(C3CCC(=O)C5(C)C)O4)C=O)C)C |
| SMILES (Isomeric) | C[C@H](CC(=O)CC(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3(C2C(=O)[C@H]4[C@@]5(C3CCC(=O)C5(C)C)O4)C=O)C)C |
| InChI | InChI=1S/C30H44O6/c1-17(14-18(32)15-25(2,3)35)19-10-11-28(7)23-22(34)24-30(36-24)20(8-9-21(33)26(30,4)5)29(23,16-31)13-12-27(19,28)6/h16-17,19-20,23-24,35H,8-15H2,1-7H3/t17-,19-,20?,23?,24+,27-,28+,29-,30-/m1/s1 |
| InChI Key | FXSHCBSQWAENEL-OQZJKZQRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.10 |
| [(1R)-5-hydroxy-1,5-dimethyl-3-oxo-hexyl]-tetramethyl-dioxo-[?]carbaldehyde |
| (5S,6R,8xi,9beta)-25-Hydroxy-10,14-dimethyl-1,7,23-trioxo-5,6-epoxy-4,9-cyclo-9,10-secocholestane-9-carbaldehyde |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.12% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.58% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.48% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.71% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.06% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.48% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.35% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.92% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.88% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.77% | 91.07% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.26% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.89% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.53% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.44% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.25% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.59% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.24% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.01% | 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.
To see more specific details click the taxa you are interested in.
| Momordica charantia |
| PubChem | 49768543 |
| LOTUS | LTS0267676 |
| wikiData | Q105004212 |