Acnistin A
| Internal ID | b4680e47-043d-468b-bbab-5f3ea81fc896 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (2R,7S,9S,15S,16S)-15-hydroxy-15-[(1R,4R,5R,7S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| SMILES (Canonical) | CC12CCC3C(C1CCC2(C4CC5(CC4OC(=O)C5(C)O)C)O)CC6C7(C3(C(=O)C=CC7)C)O6 |
| SMILES (Isomeric) | C[C@]12CCC3C(C1CC[C@@]2([C@H]4C[C@@]5(C[C@H]4OC(=O)[C@]5(C)O)C)O)C[C@H]6[C@]7([C@@]3(C(=O)C=CC7)C)O6 |
| InChI | InChI=1S/C28H38O6/c1-23-13-18(19(14-23)33-22(30)26(23,4)31)27(32)11-8-16-15-12-21-28(34-21)9-5-6-20(29)25(28,3)17(15)7-10-24(16,27)2/h5-6,15-19,21,31-32H,7-14H2,1-4H3/t15?,16?,17?,18-,19+,21-,23+,24-,25-,26-,27-,28+/m0/s1 |
| InChI Key | RNORCGKHUAMBKR-APLCASCJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H38O6 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 3.10 |
| Acnistin A |
| (2R,7S,9S,15S,16S)-15-hydroxy-15-[(1R,4R,5R,7S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| DTXSID60998297 |
| 17-Hydroxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-5,6-epoxyandrost-2-en-1-one |
| Androst-2-en-1one, 5,16-epoxy-17-hydroxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo(3.2.1)oct-7-yl)-, (5beta,6beta,17beta,17(1R,4R,5R,7S))- |
| 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 | 95.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.02% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.87% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.79% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.14% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.32% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.23% | 97.14% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 87.00% | 94.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.87% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.28% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.11% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.74% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.22% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.39% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.99% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.25% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.24% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.20% | 92.62% |
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.
| Saracha nigribaccata |
| PubChem | 156929 |
| LOTUS | LTS0203598 |
| wikiData | Q82990844 |