[(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxyspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2R)-2-methylbutanoate
| Internal ID | 3a80575c-8a81-4cd7-aea8-ce5bc121f87e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxyspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H48O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9,14,20-21,25-27,29H,10-13,15-18H2,1-8H3/b19-9+/t20-,21-,25-,26+,27+,29-,32+,33+,34-/m1/s1 |
| InChI Key | JTNPKPFJZRMAJE-XNTATDGDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H48O11 |
| Molecular Weight | 632.70 g/mol |
| Exact Mass | 632.31966234 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxyspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/091abd40-85a7-11ee-91c5-8f3c5799204c.jpg "2D Structure of [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxyspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2R)-2-methylbutanoate")
| 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 | 98.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.81% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.74% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.54% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.54% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.82% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.69% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.19% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.01% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.74% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.05% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.28% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.64% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.47% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.16% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.86% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.24% | 97.28% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.87% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.60% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.00% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.54% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.36% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.23% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.25% | 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 | 163057603 |
| LOTUS | LTS0137255 |
| wikiData | Q105134877 |