[(3S,4R,4aR,5S,6R,8R,8aS)-8-[(2R,3aR,5R,6aS)-5-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-3,5-diacetyloxy-6,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
| Internal ID | 0f8d7a79-2773-4b2e-afb5-37f0189f4041 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(3S,4R,4aR,5S,6R,8R,8aS)-8-[(2R,3aR,5R,6aS)-5-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-3,5-diacetyloxy-6,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| SMILES (Canonical) | CC1CC(C2CCC(C3(C2(C1OC(=O)C)COC(=O)C)CO3)OC(=O)C)(C)C4CC5CC(OC5O4)OC |
| SMILES (Isomeric) | C[C@@H]1C[C@@]([C@@H]2CC[C@@H]([C@@]3([C@@]2([C@H]1OC(=O)C)COC(=O)C)CO3)OC(=O)C)(C)[C@H]4C[C@@H]5C[C@@H](O[C@@H]5O4)OC |
| InChI | InChI=1S/C27H40O10/c1-14-11-25(5,21-9-18-10-22(31-6)37-24(18)36-21)19-7-8-20(34-16(3)29)27(13-33-27)26(19,12-32-15(2)28)23(14)35-17(4)30/h14,18-24H,7-13H2,1-6H3/t14-,18-,19+,20+,21-,22-,23+,24+,25-,26+,27-/m1/s1 |
| InChI Key | JXFGBIHSAQWMCE-PAMZQGRGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O10 |
| Molecular Weight | 524.60 g/mol |
| Exact Mass | 524.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [(3S,4R,4aR,5S,6R,8R,8aS)-8-[(2R,3aR,5R,6aS)-5-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-3,5-diacetyloxy-6,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/669511e0-8629-11ee-8b9e-e5ba250292ae.jpg "2D Structure of [(3S,4R,4aR,5S,6R,8R,8aS)-8-[(2R,3aR,5R,6aS)-5-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-3,5-diacetyloxy-6,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate")
| 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 | 98.75% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.12% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.33% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.20% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.16% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.06% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.03% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.77% | 95.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.61% | 97.28% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.09% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.71% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.74% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.58% | 93.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.84% | 95.58% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.54% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.04% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.74% | 89.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.74% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.39% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.87% | 92.94% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.59% | 95.36% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.57% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.55% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.44% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.27% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.19% | 91.24% |
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.
| Volkameria inermis |
| PubChem | 162821206 |
| LOTUS | LTS0217427 |
| wikiData | Q105136555 |