[2-[4a-(acetyloxymethyl)-4,8-dihydroxy-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbutanoate
| Internal ID | 95ec4962-01bc-4367-86d8-f865707af512 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [2-[4a-(acetyloxymethyl)-4,8-dihydroxy-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC(CC1(C(CC(C2(C1C(CCC23CO3)O)COC(=O)C)O)C)C)C4=CC(=O)OC4 |
| SMILES (Isomeric) | CCC(C)C(=O)OC(CC1(C(CC(C2(C1C(CCC23CO3)O)COC(=O)C)O)C)C)C4=CC(=O)OC4 |
| InChI | InChI=1S/C27H40O9/c1-6-15(2)24(32)36-20(18-10-22(31)33-12-18)11-25(5)16(3)9-21(30)27(14-34-17(4)28)23(25)19(29)7-8-26(27)13-35-26/h10,15-16,19-21,23,29-30H,6-9,11-14H2,1-5H3 |
| InChI Key | VSIJCFRXIFHCDV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O9 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [2-[4a-(acetyloxymethyl)-4,8-dihydroxy-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/0123e4a0-861f-11ee-a22c-f3fff1040125.jpg "2D Structure of [2-[4a-(acetyloxymethyl)-4,8-dihydroxy-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 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 | 98.20% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.14% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.91% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.82% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.45% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.94% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.33% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.09% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.82% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.37% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.81% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.76% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.50% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.42% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.98% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.90% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.23% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.19% | 95.93% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.70% | 89.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.26% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.76% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.31% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.23% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.12% | 97.28% |
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 ciliata |
| PubChem | 14356976 |
| LOTUS | LTS0052843 |
| wikiData | Q105292227 |