Methyl 2-[2-[6,7-diacetyloxy-4-(chloromethyl)-1-(furan-3-yl)-3-hydroxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
| Internal ID | 66d11da4-3509-4c84-a544-a21ce39941bd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | methyl 2-[2-[6,7-diacetyloxy-4-(chloromethyl)-1-(furan-3-yl)-3-hydroxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate |
| SMILES (Canonical) | CC(=O)OC1C(C(=C2C(CC(C2(C1OC(=O)C)C)C3=COC=C3)O)CCl)C4(C=CC(=O)C(C4CC(=O)OC)(C)C)C |
| SMILES (Isomeric) | CC(=O)OC1C(C(=C2C(CC(C2(C1OC(=O)C)C)C3=COC=C3)O)CCl)C4(C=CC(=O)C(C4CC(=O)OC)(C)C)C |
| InChI | InChI=1S/C31H39ClO9/c1-16(33)40-27-26(30(5)10-8-23(36)29(3,4)22(30)13-24(37)38-7)19(14-32)25-21(35)12-20(18-9-11-39-15-18)31(25,6)28(27)41-17(2)34/h8-11,15,20-22,26-28,35H,12-14H2,1-7H3 |
| InChI Key | GPBIXXJZJVXGOC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H39ClO9 |
| Molecular Weight | 591.10 g/mol |
| Exact Mass | 590.2282605 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[2-[6,7-diacetyloxy-4-(chloromethyl)-1-(furan-3-yl)-3-hydroxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1d4b4f90-8766-11ee-ab82-8d262ef97e28.jpg "2D Structure of Methyl 2-[2-[6,7-diacetyloxy-4-(chloromethyl)-1-(furan-3-yl)-3-hydroxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.72% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.51% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.90% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.88% | 85.14% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.09% | 81.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.75% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.65% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.39% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.21% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.93% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 85.64% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.00% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.88% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.76% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.50% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.25% | 100.00% |
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 | 73236007 |
| LOTUS | LTS0123591 |
| wikiData | Q105014751 |