5-Acetyloxy-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-4-(2-methylpropanoyloxy)-1a,2,3,4,5,6-hexahydroindeno[3,3a-b]oxirene-3-carboxylic acid
| Internal ID | fd221a65-579c-437d-ab13-76ace592fa3a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 5-acetyloxy-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-4-(2-methylpropanoyloxy)-1a,2,3,4,5,6-hexahydroindeno[3,3a-b]oxirene-3-carboxylic acid |
| SMILES (Canonical) | CC(C)C(=O)OC1C(C(C(=C)C23C1(C(CC2O3)C(=O)O)C)C4(C=CC(=O)C(C4CC(=O)OC)(C)C)C)OC(=O)C |
| SMILES (Isomeric) | CC(C)C(=O)OC1C(C(C(=C)C23C1(C(CC2O3)C(=O)O)C)C4(C=CC(=O)C(C4CC(=O)OC)(C)C)C)OC(=O)C |
| InChI | InChI=1S/C30H40O10/c1-14(2)26(36)39-24-23(38-16(4)31)22(15(3)30-20(40-30)12-17(25(34)35)29(24,30)8)28(7)11-10-19(32)27(5,6)18(28)13-21(33)37-9/h10-11,14,17-18,20,22-24H,3,12-13H2,1-2,4-9H3,(H,34,35) |
| InChI Key | XUQVEMVFVSGBAX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O10 |
| Molecular Weight | 560.60 g/mol |
| Exact Mass | 560.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of 5-Acetyloxy-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-4-(2-methylpropanoyloxy)-1a,2,3,4,5,6-hexahydroindeno[3,3a-b]oxirene-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/63a18de0-85a0-11ee-96a4-b1ec88aff679.jpg "2D Structure of 5-Acetyloxy-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-4-(2-methylpropanoyloxy)-1a,2,3,4,5,6-hexahydroindeno[3,3a-b]oxirene-3-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.63% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.43% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.22% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.51% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.75% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.33% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.13% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.82% | 98.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.15% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.49% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.24% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.55% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.87% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.85% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.44% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.86% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.73% | 90.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.55% | 85.30% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.40% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.34% | 97.09% |
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.
| Turraea pubescens |
| PubChem | 162972652 |
| LOTUS | LTS0164997 |
| wikiData | Q105342531 |