[(2R,4aS,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
| Internal ID | fa9bf52e-57c5-4d9b-a462-6acc9e25b6b3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | [(2R,4aS,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H31ClO8/c1-11-16(13(27)6-14(32-5)17(11)25)20(29)33-15-8-22(4)18-19(28)21(2,3)10-23(18,30)7-12(9-26)24(15,22)31/h6-7,15,18-19,26-28,30-31H,8-10H2,1-5H3/t15-,18-,19-,22-,23-,24?/m1/s1 |
| InChI Key | PSCSRVBGZZBKIW-YKXZZZSQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H31ClO8 |
| Molecular Weight | 482.90 g/mol |
| Exact Mass | 482.1707456 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(2R,4aS,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1e142b30-85f8-11ee-8b0c-61e15b88161a.jpg "2D Structure of [(2R,4aS,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate")
| 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 | 99.08% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 97.55% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.07% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.31% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.79% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.02% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.49% | 92.94% |
| CHEMBL3194 | P02766 | Transthyretin | 86.63% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.35% | 91.07% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.10% | 97.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.96% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.65% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.77% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.26% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.14% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.83% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.55% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.65% | 91.19% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.49% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.94% | 98.95% |
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.
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| There are no matching plants. |
| PubChem | 163187013 |
| LOTUS | LTS0108019 |
| wikiData | Q105214120 |