2,3-Dehydrosarsalignone
| Internal ID | 4d3e7e64-59a8-4b46-92f8-4e8455deaa60 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (E)-N-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-4-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide |
| SMILES (Canonical) | CC=C(C)C(=O)NC1=CCC2(C3CCC4(C(C3CC=C2C1=O)CCC4C(C)NC)C)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)NC1=CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1=O)CC[C@@H]4[C@H](C)NC)C)C |
| InChI | InChI=1S/C27H40N2O2/c1-7-16(2)25(31)29-23-13-15-27(5)21-12-14-26(4)19(17(3)28-6)10-11-20(26)18(21)8-9-22(27)24(23)30/h7,9,13,17-21,28H,8,10-12,14-15H2,1-6H3,(H,29,31)/b16-7+/t17-,18-,19+,20-,21-,26+,27+/m0/s1 |
| InChI Key | LRFXJBOQCHWLNK-QKEASFQJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H40N2O2 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.308978523 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 5.60 |
| CHEMBL525190 |
| 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 | 96.89% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.51% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.99% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.41% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.39% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.56% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.52% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.91% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.93% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.26% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.93% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.91% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.84% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.70% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.29% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.28% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.16% | 85.31% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.80% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.08% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.32% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.08% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.77% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.71% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.21% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.56% | 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.
| Alpinia galanga |
| Ampelopsis japonica |
| Cneorum pulverulentum |
| Sarcococca hookeriana |
| PubChem | 44587283 |
| NPASS | NPC175585 |
| ChEMBL | CHEMBL525190 |
| LOTUS | LTS0015316 |
| wikiData | Q105156116 |