[(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R,3S)-3-acetyloxy-2-methylbutanoate
| Internal ID | 6520e3ac-7976-4767-89d8-37e516ab5325 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R,3S)-3-acetyloxy-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H44O12/c1-15-10-25(41-20(6)34)30(13-38-18(4)32)23(29(15,7)24-11-21-8-9-37-28(21)42-24)12-22(35)26(31(30)14-39-31)43-27(36)16(2)17(3)40-19(5)33/h8-9,15-17,21-26,28,35H,10-14H2,1-7H3/t15-,16-,17+,21-,22-,23-,24+,25+,26+,28+,29+,30+,31-/m1/s1 |
| InChI Key | SVYZIDAZJUAUJN-WZCVCQNVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H44O12 |
| Molecular Weight | 608.70 g/mol |
| Exact Mass | 608.28327683 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R,3S)-3-acetyloxy-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8e446f70-83a7-11ee-b6ca-ab2a2ccecb60.jpg "2D Structure of [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R,3S)-3-acetyloxy-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 | 98.68% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.06% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.05% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.64% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.12% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.51% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.22% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.90% | 85.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.71% | 98.75% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.11% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.59% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.45% | 96.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.36% | 82.69% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.02% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.57% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.15% | 91.07% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.46% | 95.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.05% | 97.79% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.58% | 94.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.49% | 89.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.92% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.18% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.15% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.05% | 96.95% |
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 | 162940290 |
| LOTUS | LTS0187947 |
| wikiData | Q105262552 |