[8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate
| Internal ID | 15d7c744-8de1-48dc-bddc-39721cd4b130 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O11/c1-7-14(2)25(34)40-24-19(32)11-20-27(6,21-9-18-10-23(33)39-26(18)38-21)15(3)8-22(37-17(5)31)28(20,12-35-16(4)30)29(24)13-36-29/h14-15,18-24,26,32-33H,7-13H2,1-6H3 |
| InChI Key | SAENNVULKVVZSO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H44O11 |
| Molecular Weight | 568.70 g/mol |
| Exact Mass | 568.28836222 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f60e3960-86a0-11ee-ae6c-8518984935ca.jpg "2D Structure of [8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 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 | 98.99% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.94% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.92% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.37% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.27% | 97.79% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.98% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.51% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.66% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.48% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.45% | 96.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.31% | 97.21% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 89.31% | 82.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.29% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.22% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.95% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.43% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.32% | 98.03% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.87% | 89.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.43% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.36% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.98% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.98% | 96.77% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.12% | 92.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.61% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.42% | 92.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.13% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.08% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.14% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.98% | 91.07% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.42% | 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 chamaepitys |
| PubChem | 13966156 |
| LOTUS | LTS0218978 |
| wikiData | Q105248810 |