Sch 210971
| Internal ID | ab8361c6-aecb-45cf-ac45-08f85f7f9ea5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2S)-3-[(2R,4Z)-4-[[(1S,2R,4aS,6R,8S,8aR)-2-[(E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/b13-6+,22-20-/t12-,14+,15-,16+,17-,18-,19-,25+/m1/s1 |
| InChI Key | AVZATKWNGXCSDN-UPZXKQCMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H35NO6 |
| Molecular Weight | 445.50 g/mol |
| Exact Mass | 445.24643784 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 4.50 |
| CHEBI:68748 |
| Q27137161 |
| (2S)-3-[(2R,4Z)-4-[[(1S,2R,4aS,6R,8S,8aR)-6,8-dimethyl-2-[(E)-1-methylprop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxy-methylene]-3,5-dioxo-pyrrolidin-2-yl]-2-hydroxy-2-methyl-propanoic acid |
| (2S)-3-{(2R,4Z)-4-[{(1S,2R,4aS,6R,8S,8aR)-2-[(2E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}(hydroxy)methylene]-3,5-dioxopyrrolidin-2-yl}-2-hydroxy-2-methylpropanoic acid |
| 2-Pyrrolidinepropanoic acid, .alpha.-hydroxy-4-[hydroxy[(1S,2R,4aS,6R,8S,8aR)-1,2,4a,5,6,7,8,8a-octahydro-6,8-dimethyl-2-[(1E)-1-methyl-1-propenyl]-1-naphthalenyl]methylene]-.alpha.-methyl-3,5-dioxo-, (.alpha.S,2R,4Z)- |
| 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 | 99.32% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.03% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.78% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.19% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.13% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.37% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.33% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.32% | 90.93% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.75% | 92.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.28% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.12% | 94.73% |
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.
| There are no matching plants. |
| PubChem | 54711812 |
| LOTUS | LTS0075857 |
| wikiData | Q27137161 |