Yfbkcesbpagzcb-oizlzyfosa-
| Internal ID | e8bc3af9-ee19-4022-9159-fa5546cb1b55 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,3S,4R,4aR,5S,7R,8S,8aR)-1,3,5-triacetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OCC12C(CC(C(C1C(CC(C23CO3)OC(=O)C)OC(=O)C)(C)CCC4=CC(=O)OC4)C)OC(=O)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)OC[C@@]12[C@H](C[C@H]([C@]([C@H]1[C@H](C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)C)(C)CCC4=CC(=O)OC4)C)OC(=O)C |
| InChI | InChI=1S/C31H42O11/c1-8-17(2)28(36)38-15-30-24(41-20(5)33)11-18(3)29(7,10-9-22-12-26(35)37-14-22)27(30)23(40-19(4)32)13-25(42-21(6)34)31(30)16-39-31/h8,12,18,23-25,27H,9-11,13-16H2,1-7H3/b17-8+/t18-,23+,24+,25+,27-,29+,30-,31-/m1/s1 |
| InChI Key | YFBKCESBPAGZCB-OIZLZYFOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H42O11 |
| Molecular Weight | 590.70 g/mol |
| Exact Mass | 590.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 3.10 |
| InChI=1/C31H42O11/c1-8-17(2)28(36)38-15-30-24(41-20(5)33)11-18(3)29(7,10-9-22-12-26(35)37-14-22)27(30)23(40-19(4)32)13-25(42-21(6)34)31(30)16-39-31/h8,12,18,23-25,27H,9-11,13-16H2,1-7H3/b17-8+/t18-,23+,24+,25+,27-,29+,30-,31-/m1/s1 |
| 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 | 98.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.30% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.94% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.81% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.65% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.59% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.51% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.85% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.36% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.89% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.32% | 94.80% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.28% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.45% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.12% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.04% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.69% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.37% | 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.
| Ajuga decumbens |
| PubChem | 14447805 |
| LOTUS | LTS0079949 |
| wikiData | Q105347489 |